Humberto González Díaz

Ikerbasque Research Professor, EHU

IKERBASQUE-EHU Prof., Distinguished Researcher, Univ. of Basque Country, Dept. Organic & Inorganic Chemistry│BIOFISIKA, Basque Center for Biophysics, Affiliated Researcher.

Research line:

CHEMIF.PTML LAB, Principal Investigator (PI): Cheminformatics and Artificial Intelligence/Machine Learning (AI/ML) Models, Decision Support Systems, and Digital Twins in Chemistry, Pharmaceutical Industry, Neurosciences, Nanotechnology, and Biotechnology

Reviewer for EC/ERC MSCA, COG, STG, IMI, HADEA, NSF US, BBSRC UK, ANR FR, BMBF Germany, EAA Norway Grants. Prof. Promotion Committee: USA LUC Chicago, NDSU Fargo, and KEAN New Jersey Universities. GADEA Science Foundation Council Member; ELSEVIER-Stanford Worldwide Rank 2017-2024, WOS Top Handling Editor Award, 2017; PhD Award, USC, Spain, 2005.

Professor more than twenty years of experience as lecturer, researcher, startup entrepreneur, consultant, editor, and/or chairperson of scientific conferences. JCR Hirsch's Index H 52, More than: 250 Research Papers, 20 PhD Dissertations Supervised (UPVEHU, USC, UDC, UDEUSTO, UCAGLIARY), 20 Journals/Special Issues Edited, 10 Software Co-Authored and Registered, and 2 Patents in Nanotechnology and Neurosciences

PhD in Organic Chemistry, University of Santiago de Compostela (USC), Spain, 2005

2026

Article / PCT Patent: Azapeptide compounds derived from melanocyte-stimulating hormone release-inhibiting factor-1 and a method to obtain the same.

PCT/IB2025/062993, P202530122 (SP), PT119904 (PT), INPI (2025) 1216, PPP 39213.

Sampaio-Díaz I.E., Rodríguez-Borges J.E., Freistas-Costa, V.M., Silva-Reis S.C., A.X.V.C. Cruz-Correia, H.F. Costa-Almedia, X.X. García-Mera, González-Díaz H.

Article / Water Permeability Coefficient Prediction for Polymers using Explainable Machine Learning Methods.

MACROMOLECULES

G.M. Casanola-Martin, E. Ascencio, A. Dadras, Y. Polunin, S. Mirmohammadsadeghi, H. González-Díaz, S. Minko, A. Voronov, B. Rasulev.

Article / Polymerase Chain Reaction. Perturbation Theory and Machine Learning Artificial Intelligence-Experimental Microbiome Analysis: Applications to Ancient DNA and Tree Soil Metagenomics Cases of Study

Advanced Intelligent Systems

Rodriguez, J.L.; Ascencio, E.; Ageitos, J.M.; Feijoo, L.; He, S.; Daghighi, A.; Casanola-Martin, G.M.; Munteanu, C.R.; Yañez, S.R.; Pazos, A.; Bediaga, H.; Ordiales, B.D.; Esteban, R.; Heres, A.M.; Yuste, J.C.; Epelde, L.; Rasulev, B.; Gonzalez, T.; Arrasate, S.; González-Diaz, H.

Article / Machine-learning-guided design and experimental validation of biofunctionalized nanodiamonds

Materials and Design

Nocedo-Mena, D.; Ascencio, E.; He, S.; Kharissova, O.V.; Selvas, R.; Pérez-Tijerina, E.; Beltrán, O.B.; Arrasate, S.; González-Díaz, H.

2025

Article / PopSci Paper: Artificial Intelligence.PTIA cheminformatic model for finding drugs against degenerative neurological diseases. Original (Eu): Adimen Artifiziala PTIA eredu kimioinformatikoa endekapenezko gaixotasun neurologikoen kontrako botikak aurkitzeko

EKAIA (2025) 47, 93-112, doi: 10.1387/ekaia.26335

Llona L., Ibañez A., González-Díaz H., Bediaga H., Arrasate S.

Article / IFPTML Multi-output Modelling for Anti-Retroviral Compounds Including Drug Structure and Target Protein Sequences Information

JOURNAL OF CHEMICAL INFORMATION AND MODELING

Vásquez-Domínguez, E.; He, S.; Santolaria, C.; Arrasate, S.; González-Díaz, H.

Article / Drug Release Nanoparticle System Design: Data Set Compilation and Machine Learning Modeling

ACS Applied Materials and Interfaces

He, S.; Barón, A.; Munteanu, C.R.; de Bilbao, B.; Casañola-Martin, G.M.; Chelu, M.; Musuc, A.M.; Bediaga, H.; Ascencio, E.; Castellanos-Rubio, I.; Arrasate, S.; Pazos, A.; Insausti, M.; Rasulev, B.; González-Díaz, H.

Article / Artificial Intelligence-Driven Modeling for Hydrogel Three-Dimensional Printing: Computational and Experimental Cases of Study

Polymers

Bediaga-Bañeres, H.; Moreno-Benítez, I.; Arrasate, S.; Pérez-Álvarez, L.; Halder, A.K.; Cordeiro, M.N.D.S.; González-Díaz, H.; Vilas-Vilela, J.L.

Article / AQUA Tox: A web tool for predicting aquatic toxicity in rotifer species using intrinsic explainable models

Journal of Hazardous Materials

Diéguez-Santana, K.; Casanola-Martin, G.M.; Torres-Gutiérrez, R.; Rasulev, B.; González-Díaz, H.

Article / First report on Quantitative Structure-Toxicity Relationship modeling approaches for the prediction of acute toxicity of various organic chemicals against rotifer species

Science of the Total Environment

Diéguez-Santana, K.; Casanola-Martin, G.M.; Torres-Gutiérrez, R.; Rasulev, B.; González-Díaz, H.

Article / PTML models of self assembled ligand free nanoparticle catalysts for cross coupling reactions

Scientific Reports

Ruiz-Escudero, A.; Serna-Burgos, Z.; Arrasate, S.; González-Díaz, H.

Article / IFE.PTML: advancing neurotherapeutic nanoparticle release-system design for enhanced brain delivery

Machine Learning Science and Technology

Ruiz-Escudero, A.; Belii, M.; Nader, K.; Insausti, M.; Castellanos-Rubio, I.; Arrasate, S.; Montemore, M.M.; González-Díaz, H.

Article / Machine Learning Approach for Predicting Drug-Like Molecules Targeting Calmodulin Pathway Proteins

Journal of Chemical Information and Modeling

Baltasar-Marchueta, M.; López, N.; Alicante, S.; Barbolla, I.; Garcia Ibarluzea, M.; Ramis, R.; Salomon, A.M.; Muguruza-Montero, A.; Nuñez Viadero, E.; Leonardo, A.; Arrasate, S.; Sotomayor, N.; Montemore, M.M.; Villarroel, A.; Bergara, A.; Lete, E.; González-Díaz, H.

2024

Article / Unraveling druggable cancer-driving proteins and targeted drugs using artificial intelligence and multi-omics analyses.

SCIENTIFIC REPORTS

A. López-Cortés, A. Cabrera-Andrade, G. Echeverría-Garcés, . Echeverría-Espinoza, M. Pineda-Albán, N. Elsitdie, J. Bueno-Miño, C.M. Cruz-Segundo, J. Dorado, A. Pazos, H. Gonzáles-Díaz, Y. Pérez-Castillo, E. Tejera, C.R. Munteanu

Article / Machine Learning Analysis of a Large Set of Homopolymers to Predict Glass Transition Temperatures

COMMUN. CHEM.

B. Rasulev, G. Casanola-Martin, A. Karuth, H. Pham-The, H. González-Díaz, and D. Webster

Article / MATEO: intermolecular α-amidoalkylation theoretical enantioselectivity optimization. Online tool for selection and design of chiral catalysts and products

Journal of Cheminformatics

Carracedo-Reboredo, P.; Aranzamendi, E.; He, S.; Arrasate, S.; Munteanu, C.R.; Fernandez-Lozano, C.; Sotomayor, N.; Lete, E.; González-Díaz, H.

Article / OptiMo-LDLr: An Integrated In Silico Model with Enhanced Predictive Power for LDL Receptor Variants, Unraveling Hot Spot Pathogenic Residues

Advanced Science

Larrea-Sebal, A.; Sasiain, I.; Jebari-Benslaiman, S.; Galicia-Garcia, U.; Uribe, K.B.; Benito-Vicente, A.; Gracia-Rubio, I.; Bediaga-Bañeres, H.; Arrasate, S.; Cenarro, A.; Civeira, F.; González-Díaz, H.; Martín, C.

Article / Warfarin–A natural anticoagulant: A review of research trends for precision medication

Phytomedicine

Xue, L.; Singla, R.K.; He, S.; Arrasate, S.; González-Díaz, H.; Miao, L.; Shen, B.

Article / Identification of Riluzole derivatives as novel calmodulin inhibitors with neuroprotective activity by a joint synthesis, biosensor, and computational guided strategy

Biomedicine and Pharmacotherapy

Baltasar-Marchueta, M.; Llona, L.; M-Alicante, S.; Barbolla, I.; Ibarluzea, M.G.; Ramis, R.; Salomon, A.M.; Fundora, B.; Araujo, A.; Muguruza-Montero, A.; Nuñez, E.; Pérez-Olea, S.; Villanueva, C.; Leonardo, A.; Arrasate, S.; Sotomayor, N.; Villarroel, A.; Bergara, A.; Lete, E.; González-Díaz, H.

Article / Implementation of IFPTML Computational Models in Drug Discovery Against Flaviviridae Family

Journal of Chemical Information and Modeling

Velásquez-López, Y.; Ruiz-Escudero, A.; Arrasate, S.; González-Díaz, H.

Article / Multi-Endpoint Acute Toxicity Assessment of Organic Compounds Using Large-Scale Machine Learning Modeling

Environmental Science and Technology

Daghighi, A.; Casanola-Martin, G.M.; Iduoku, K.; Kusic, H.; González-Díaz, H.; Rasulev, B.

Article / On the additive artificial intelligence-based discovery of nanoparticle neurodegenerative disease drug delivery systems

Beilstein Journal of Nanotechnology

He, S.; Abarrategi, J.S.; Bediaga, H.; Arrasate, S.; González-Díaz, H.

Article / NANO.PTML model for read-across prediction of nanosystems in neurosciences. computational model and experimental case of study

Journal of Nanobiotechnology

He, S.; Nader, K.; Abarrategi, J.S.; Bediaga, H.; Nocedo-Mena, D.; Ascencio, E.; Casanola-Martin, G.M.; Castellanos-Rubio, I.; Insausti, M.; Rasulev, B.; Arrasate, S.; González-Díaz, H.

Article / Prediction of Dielectric Constant in Series of Polymers by Quantitative Structure-Property Relationship (QSPR)

Polymers

Ascencio-Medina, E.; He, S.; Daghighi, A.; Iduoku, K.; Casanola-Martin, G.M.; Arrasate, S.; González-Díaz, H.; Rasulev, B.

Article / Machine learning guided prediction of warfarin blood levels for personalized medicine based on clinical longitudinal data from cardiac surgery patients: a prospective observational study

International Journal of Surgery London England

Xue, L.; He, S.; Singla, R.K.; Qin, Q.; Ding, Y.; Liu, L.; Ding, X.; Bediaga-Bañeres, H.; Arrasate, S.; Durado-Sanchez, A.; Zhang, Y.; Shen, Z.; Shen, B.; Miao, L.; González-Díaz, H.

2023

Article / AI-Driven Cheminformatics Models of Chemical Mixtures for Sustainable Design of Drop-in Biofuel Blends

Research Square Preprint, Doi: 10.21203/rs.3.rs-2897107/v1

Bediaga, H.; Moreno-Benítez, I.; Arrasate, S.; Vilas-Vilela, J.L.; Orbe, L.; Gómez-Martín, J.P.; Unzueta, E.; González-Díaz, H.

Article / Machine learning in antibacterial discovery and development: A bibliometric and network analysis of research hotspots and trends

Computers in Biology and Medicine

Diéguez-Santana, K.; González-Díaz, H.

Review / From molecular mechanisms of prostate cancer to translational applications: based on multi-omics fusion analysis and intelligent medicine

HEALTH INFORMATION SCIENCE AND SYSTEMS

S. Ren, J. Li, J. Dorado, A. Sierra, H. González-Díaz, A. Duardo, B. Shen

Review / Trends in Nanoparticles for Leishmania Treatment: A Bibliometric and Network Analysis

Diseases

Mazón-Ortiz, G.; Cerda-Mejía, G.; Gutiérrez Morales, E.; Diéguez-Santana, K.; Ruso, J.M.; González-Díaz, H.

2022

Article / A Fuzzy System Classification Approach for QSAR Modeling of αAmylase and α-Glucosidase Inhibitors

Current Computer Aided Drug Design

Diéguez-Santana, K.; Puris, A.; Rivera-Borroto, O.M.; Casanola-Martin, G.M.; Rasulev, B.; González-Díaz, H.

Article / Prediction of acute toxicity of pesticides for Americamysis bahia using linear and nonlinear QSTR modelling approaches

Environmental Research

Diéguez-Santana, K.; Nachimba-Mayanchi, M.M.; Puris, A.; Gutiérrez, R.T.; González-Díaz, H.

Article / Prediction of Antileishmanial Compounds: General Model, Preparation, and Evaluation of 2-Acylpyrrole Derivatives

Journal of Chemical Information and Modeling

Santiago, C.; Ortega-Tenezaca, B.; Barbolla, I.; Fundora-Ortiz, B.; Arrasate, S.; Dea-Ayuela, M.A.; González-Díaz, H.; Sotomayor, N.; Lete, E.

Article / Multi-output chemometrics model for gasoline compounding

Fuel

Bediaga, H.; Moreno, M.I.; Arrasate, S.; Vilas, J.L.; Orbe, L.; Unzueta, E.; Mercader, J.P.; González-Díaz, H.

Article / Towards rational nanomaterial design by predicting drug-nanoparticle system interaction vs. bacterial metabolic networks

Environmental Science Nano

Diéguez-Santana, K.; Rasulev, B.; González-Díaz, H.

2021

Article / The landscape of toxic intermediates in the metabolic networks of pathogenic fungi reveals targets for antifungal drugs

BiorXiv Preprint doi: 10.1101/2021.09.05.459012

J. Ewald, P.M. Jansen, S. Brunke, D. Hiller, C.H. Luther, H. González-Díaz, M.T. Dittrich, A. Fleißner, B. Hube, S. Schuster, C. Kaleta

Article / Ifptml mapping of drug graphs with protein and chromosome structural networks vs. Pre‐clinical assay information for discovery of antimalarial compounds

International Journal of Molecular Sciences

Quevedo‐tumailli, V.; Ortega‐tenezaca, B.; González‐díaz, H.

Article / Towards machine learning discovery of dual antibacterial drug-nanoparticle systems

Nanoscale

Diéguez-Santana, K.; González-Díaz, H.

Article / MLb-LDLr: A Machine Learning Model for Predicting the Pathogenicity of LDLr Missense Variants

Jacc Basic to Translational Science

Larrea-Sebal, A.; Benito-Vicente, A.; Fernandez-Higuero, J.A.; Jebari-Benslaiman, S.; Galicia-Garcia, U.; Uribe, K.B.; Cenarro, A.; Ostolaza, H.; Civeira, F.; Arrasate, S.; González-Díaz, H.; Martín, C.

Article / Prediction of anti-glioblastoma drug-decorated nanoparticle delivery systems using molecular descriptors and machine learning

International Journal of Molecular Sciences

Munteanu, C.R.; Gutiérrez-Asorey, P.; Blanes-Rodríguez, M.; Hidalgo-Delgado, I.; Liverio, M.d.J.B.; Galdo, B.C.; Porto-Pazos, A.B.; Gestal, M.; Arrasate, S.; González-Díaz, H.

Article / Palladium-mediated synthesis and biological evaluation of C-10b substituted Dihydropyrrolo[1,2-b]isoquinolines as antileishmanial agents

European Journal of Medicinal Chemistry

Barbolla, I.; Hernández-Suárez, L.; Quevedo-Tumailli, V.; Nocedo-Mena, D.; Arrasate, S.; Dea-Ayuela, M.A.; González-Díaz, H.; Sotomayor, N.; Lete, E.

Article / Predicting metabolic reaction networks with Perturbation-Theory Machine Learning (PTML) models

Current Topics in Medicinal Chemistry

Diéguez-Santana, K.; Casañola-Martin, G.M.; Green, J.R.; Rasulev, B.; González-Díaz, H.

Article / IFPTML mapping of nanoparticle antibacterial activity: Vs. pathogen metabolic networks

Nanoscale

Ortega-Tenezaca, B.; González-Díaz, H.

Article / Synthesis, Pharmacological, and Biological Evaluation of 2-Furoyl-Based MIF-1 Peptidomimetics and the Development of a General-Purpose Model for Allosteric Modulators (ALLOPTML)

ACS Chemical Neuroscience

Sampaio-Dias, I.E.; Rodríguez-Borges, J.E.; Yáñez-Pérez, V.; Arrasate, S.; Llorente, J.; Brea, J.M.; Bediaga, H.; Vinã, D.; Loza, M.I.; Caamanõ, O.; Garciá-Mera, X.; González-Diáz, H.

Editorial / New Experimental and Computational Tools for Drug Discovery: Part - XI

Current Topics in Medicinal Chemistry

González-Díaz, H.

Editorial / New experimental and computational tools for drug discovery. Part – XII

Current Topics in Medicinal Chemistry

González-Díaz, H.

2020

Article / OncoOmics approaches to reveal essential genes in breast cancer: a panoramic view from pathogenesis to precision medicine

Scientific Reports

López-Cortés, A.; Paz-y-Miño, C.; Guerrero, S.; Cabrera-Andrade, A.; Barigye, S.J.; Munteanu, C.R.; González-Díaz, H.; Pazos, A.; Pérez-Castillo, Y.; Tejera, E.

Article / A multi-objective approach for anti-osteosarcoma cancer agents discovery through drug repurposing

Pharmaceuticals

Cabrera-Andrade, A.; López-Cortés, A.; Jaramillo-Koupermann, G.; González-Díaz, H.; Pazos, A.; Munteanu, C.R.; Pérez-Castillo, Y.; Tejera, E.

Article / Perturbation-theory machine learning (PTML) multilabel model of the CheMBL dataset of preclinical assays for antisarcoma compounds

ACS Omega

Cabrera-Andrade, A.; Lopez-Cortés, A.; Munteanu, C.R.; Pazos, A.; Pérez-Castillo, Y.; Tejera, E.; Arrasate, S.; González-Díaz, H.

Article / Prediction of antimalarial drug-decorated nanoparticle delivery systems with random forest models

Biology

Urista, D.V.; Carrué, D.B.; Otero, I.; Arrasate, S.; Quevedo-Tumailli, V.F.; Gestal, M.; González-Díaz, H.; Munteanu, C.R.

Article / Predicting coated-nanoparticle drug release systems with perturbation-theory machine learning (PTML) models

Nanoscale

Santana, R.; Zuluaga, R.; Gañán, P.; Arrasate, S.; Onieva, E.; González-Díaz, H.

Article / PTML Model for Selection of Nanoparticles, Anticancer Drugs, and Vitamins in the Design of Drug-Vitamin Nanoparticle Release Systems for Cancer Cotherapy

Molecular Pharmaceutics

Santana, R.; Zuluaga, R.; Gañán, P.; Arrasate, S.; Onieva, E.; Montemore, M.M.; González-Díaz, H.

Article / PTML Model of ChEMBL Compounds Assays for Vitamin Derivatives

ACS Combinatorial Science

Santana, R.; Zuluaga, R.; Gañán, P.; Arrasate, S.; Onieva Caracuel, E.; González-Díaz, H.

Article / Net-net autoML selection of artificial neural network topology for brain connectome prediction

Applied Sciences (Switzerland)

Barreiro, E.; Munteanu, C.R.; Gestal, M.; Rabuñal, J.R.; Pazos, A.; González-Díaz, H.; Dorado, J.

Article / Gene prioritization through consensus strategy, enrichment methodologies analysis, and networking for osteosarcoma pathogenesis

International Journal of Molecular Sciences

Cabrera-Andrade, A.; López-Cortés, A.; Jaramillo-Koupermann, G.; Paz-Y-miño, C.; Pérez-Castillo, Y.; Munteanu, C.R.; González-Díaz, H.; Pazos, A.; Tejera, E.

Article / MCDcalc: Markov chain molecular descriptors calculator for medicinal chemistry

Current Topics in Medicinal Chemistry

Carracedo-Reboredo, P.; Corona, R.; Martinez-Nunes, M.; Fernandez-Lozano, C.; Tsiliki, G.; Sarimveis, H.; Aranzamendi, E.; Arrasate, S.; Sotomayor, N.; Lete, E.; Munteanu, C.R.; González-Díaz, H.

Editorial / New experimental and computational tools for drug discovery. From old way to new series – part-x

Current Topics in Medicinal Chemistry

Montemore, M.M.; Santana, R.; Fall, Y.; González-Díaz, H.

Editorial / New experimental and computational tools for drug discovery. Part-IX

Current Topics in Medicinal Chemistry

Gómez, G.; Fall, Y.; González-Díaz, H.

Editorial / New experimental and computational tools for drug discovery. - Part-VIII

Current Topics in Medicinal Chemistry

Scotti, M.T.; Muratov, E.N.; González-Díaz, H.

Review / Ptml multi-label algorithms: Models, software, and applications

Current Topics in Medicinal Chemistry

Ortega-Tenezaca, B.; Quevedo-Tumailli, V.; Bediaga, H.; Collados, J.; Arrasate, S.; Madariaga, G.; Munteanu, C.R.; Cordeiro, M.N.D.S.; González‐díaz, H.

2019

Book / MOL2NET: FROM MOLECULES TO NETWORKS (PROCEEDINGS BOOK), ISSN: 2624-5078, ISBN: 978-3-03842-820-6, MDPI, Sciforum, Basel, Switzerland, 2019, Vol. 4, 2985 pp. doi: 10.3390/mol2net-04-06143

MOL2NET PROCEEDINGS, MDPI SCIFORUM

H. Gonzalez-Diaz, S. Arrasate, N. Sotomayor, E. Lete, F.P. Cossío (UPV/EHU)] , M. Sylla (CNAM, France), D. Bonchev (VCU, USA), S.C. Basak (UMN, USA); Co-Editors: D. Quesada (MDC, USA), I. Moreia (U COIMBRA), A. Duardo-Sanchez (UPV/EHU), Allen Reitz (FCCDC

Article / QSAR-Co: An Open Source Software for Developing Robust Multitasking or Multitarget Classification-Based QSAR Models.

Journal of Chemical Information and Modeling

Ambure, P.; Halder, A.K.; González-Díaz, H.; Cordeiro M.N.D.S.

Article / Designing nanoparticle release systems for drug-vitamin cancer co-therapy with multiplicative perturbation-theory machine learning (PTML) models

Nanoscale

Santana, R.; Zuluaga, R.; Gañán, P.; Arrasate, S.; Onieva, E.; González-Díaz, H.

Article / Big Data Challenges Targeting Proteins in GPCR Signaling Pathways; Combining PTML-ChEMBL Models and [<sup>35</sup>S]GTPγS Binding Assays

ACS Chemical Neuroscience

Diez-Alarcia, R.; Yáñez-Pérez, V.; Muneta-Arrate, I.; Arrasate, S.; Lete, E.; Meana, J.J.; González-Díaz, H.

Article / Perturbation Theory Machine Learning Modeling of Immunotoxicity for Drugs Targeting Inflammatory Cytokines and Study of the Antimicrobial G1 Using Cytometric Bead Arrays

Chemical Research in Toxicology

Tenorio-Borroto, E.; Castañedo, N.; Garciá-Mera, X.; Rivadeneira, K.; Vázquez Chagoyán, J.C.; Barbabosa Pliego, A.; Munteanu, C.R.; González-Diáz, H.

Article / PTML Model of Enzyme Subclasses for Mining the Proteome of Biofuel Producing Microorganisms

Journal of Proteome Research

Concu, R.; D. S. Cordeiro, M.N.; Munteanu, C.R.; González-Díaz, H.

Article / Multioutput Perturbation-Theory Machine Learning (PTML) Model of ChEMBL Data for Antiretroviral Compounds

Molecular Pharmaceutics

Vásquez-Domínguez, E.; Armijos-Jaramillo, V.D.; Tejera, E.; González-Díaz, H.

Article / Computational MitoTarget Scanning Based on Topological Vacancies of Single-Walled Carbon Nanotubes with the Human Mitochondrial Voltage-Dependent Anion Channel (hVDAC1)

Chemical Research in Toxicology

González-Durruthy, M.; Monserrat, J.M.; Viera De Oliveira, P.; Fagan, S.B.; Werhli, A.V.; Machado, K.; Melo, A.; González-Díaz, H.; Concu, R.; Cordeiro, M.N.D.S.

Article / Modeling Antibacterial Activity with Machine Learning and Fusion of Chemical Structure Information with Microorganism Metabolic Networks

Journal of Chemical Information and Modeling

Nocedo-Mena, D.; Cornelio, C.; Camacho-Corona, M.D.R.; Garza-González, E.; Waksman De Torres, N.; Arrasate, S.; Sotomayor, N.; Lete, E.; González-Díaz, H.

Article / MitoTarget Modeling Using ANN-Classification Models Based on Fractal SEM Nano-Descriptors: Carbon Nanotubes as Mitochondrial F0F1-ATPase Inhibitors

Journal of Chemical Information and Modeling

González-Durruthy, M.; Manske Nunes, S.; Ventura-Lima, J.; Gelesky, M.A.; González-Díaz, H.; Monserrat, J.M.; Concu, R.; Cordeiro, M.N.D.S.

Article / Engineering faster transglycosidases and their acceptor specificity

Green Chemistry

Tran, L.T.; Blay, V.; Luang, S.; Eurtivong, C.; Choknud, S.; González-Diáz, H.; Ketudat Cairns, J.R.

Editorial / New Experimental and Computational Tools for Drug Discovery. Part - VII

CURR TOP MED CHEM, ISSN: 1873-4294, (2019) 19(11), 888-889, Quartile: Q2, Impact Factor: 3.442

M.T. Scotti, E.N. Muratov, and H. González-Díaz

Editorial / Complex Networks and Machine Learning: From Molecular to Social Sciences

APPLIED SCIENCES

M. Cruz-Monteagudo, D. Quesada, T. Fletcher, A. Duardo-Sanchez, H. González-Díaz

Editorial / Complex networks and machine learning: From molecular to social sciences

Applied Sciences (Switzerland)

Quesada, D.; Cruz-Monteagudo, M.; Fletcher, T.; Duardo-Sanchez, A.; González-Díaz, H.

Editorial / New experimental and computational tools for drug discovery. - Part-VII

Current Topics in Medicinal Chemistry

Scotti, M.T.; Muratov, E.N.; González-Díaz, H.

2018

Book / MOL2NET: FROM MOLECULES TO NETWORKS. ISSN: 2624-5078, ISBN: 978-3-03842-818-3, MDPI, Sciforum, Basel, Switzerland, 2018, Vol 2, 480 pp., doi: 10.3390/mol2net-02-05133

MOL2NET PROCEEDINGS, MDPI SCIFORUM

Editors: [H. González-Díaz, S. Arrasate, N. Sotomayor, E. Lete, F.P. Cossío, E. Domínguez (UPV/EHU)], D. Bonchev (VCU, USA), S.C. Basak (UMN, USA); Co-Editors: A.B. Reitz (FCCDC, USA), J.J. Chou (HARVARD, USA), A. Pazos (UDC, Spain), D. Quesada (STU, USA), B. Rasulev (NDSU, USA), C. Munteanu (UDC, Spain), M.N. Cordeiro (UP, Port.), S. Khader (ISMMS, USA), J. Ruso (USC, Spain), B. Shen (SUDA, China)

Book / MOL2NET: FROM MOLECULES TO NETWORKS. ISSN: 2624-5078, ISBN: 978-3-03842-819-0, MDPI, Sciforum, Basel, Switzerland, 2018, Vol 3, 679 pp., doi: 10.3390/mol2net-03-05179

MOL2NET PROCEEDINGS, MDPI SCIFORUM

Editors: Gonzalez-Diaz, H.; Arrasate, S.; Sotomayor, N.; Lete, E.; Cossío, F.; Dominguez, E. (UPV/EHU); Co-Editors: Bonchev, D. (VCU, USA); Basak, S. (UMN, USA), Quesada, D. (STU, USA); Chou, J. (HARVARD, USA)

Book / MOL2NET: FROM MOLECULES TO NETWORKS (PROCEEDINGS BOOK), ISSN: 2624-5078, ISBN: 978-3-03842-817-6, MDPI, Sciforum, Basel, Switzerland, (2018) Vol. 1, 761 pp. doi: 10.3390/mol2net-02-05189

MOL2NET PROCEEDINGS, MDPI SCIFORUM

Editors: H. González-Díaz, S. Arrasate, N. Sotomayor, E. Lete, F.P. Cossío, E. Domínguez (UPV/EHU); Co-Editors: D. Bonchev (VCU, USA), S.C. Basak (UMN, USA), J.J. Chou (HARVARD, USA)

Article / Perturbation Theory-Machine Learning Study of Zeolite Materials Desilication

Journal of Chemical Information and Modeling

Blay, V.; Yokoi, T.; González-Díaz, H.

Article / Gene prioritization, communality analysis, networking and metabolic integrated pathway to better understand breast cancer pathogenesis

Scientific Reports

López-Cortés, A.; Paz-y-Miño, C.; Cabrera-Andrade, A.; Barigye, S.J.; Munteanu, C.R.; González-Díaz, H.; Pazos, A.; Pérez-Castillo, Y.; Tejera, E.

Article / Net-Net Auto Machine Learning (AutoML) Prediction of Complex Ecosystems

Scientific Reports

Barreiro, E.; Munteanu, C.R.; Cruz-Monteagudo, M.; Pazos, A.; González-Díaz, H.

Article / Perturbation Theory/Machine Learning Model of ChEMBL Data for Dopamine Targets: Docking, Synthesis, and Assay of New l -Prolyl- l -leucyl-glycinamide Peptidomimetics

ACS Chemical Neuroscience

Ferreira Da Costa, J.; Silva, D.; Caamaño, O.; Brea, J.M.; Loza, M.I.; Munteanu, C.R.; Pazos, A.; García-Mera, X.; González-Díaz, H.

Article / PTML Combinatorial Model of ChEMBL Compounds Assays for Multiple Types of Cancer

ACS Combinatorial Science

Bediaga, H.; Arrasate, S.; González-Díaz, H.

Article / Perturbation-Theory and Machine Learning (PTML) Model for High-Throughput Screening of Parham Reactions: Experimental and Theoretical Studies

Journal of Chemical Information and Modeling

Simón-Vidal, L.; García-Calvo, O.; Oteo, U.; Arrasate, S.; Lete, E.; Sotomayor, N.; González-Díaz, H.

Article / Chromosome Gene Orientation Inversion Networks (GOINs) of Plasmodium Proteome

Journal of Proteome Research

Quevedo-Tumailli, V.F.; Ortega-Tenezaca, B.; González-Díaz, H.

Editorial / New experimental and computational tools for drug discovery: Medicinal chemistry, molecular docking, and machine learning - Part-VI

Current Topics in Medicinal Chemistry

Monteagudo, M.C.; González-Díaz, H.

Editorial / New experimental and computational tools for drug discovery: Medicinal chemistry, personalized medicine, ethical & legal issues - Part-V

Current Topics in Medicinal Chemistry

Arrasatea, S.; Duardo-Sánchez, A.; De Miguel Beriain, I.; Casabona, C.R.; González-Díaz, H.

Editorial / New experimental and computational tools for drug discovery: From chemistry to biology. metabolomics, pharmacokinetics, and medicinal chemistry. Part-IV

Current Topics in Medicinal Chemistry

Fiandaca, M.S.; González-Domínguez, R.; González-Díaz, H.

2017

Chapter / Machine Learning Approach to Predict Enzyme Subclasses. In: Multi-Scale Approaches in Drug Discovery: From Empirical Knowledge to In silico Experiments and Back. ISBN: 9780081012420, Amsterdam, Netherlands, Elsevier, 2017

Editor: A. Speck-Planche

Authors: R. Concu, H. Gonzalez-Diaz, M.N.D.S. Cordeiro

Article / Multi-Target Mining of Alzheimer Disease Proteome with Hansch’s QSBR-Perturbation Theory and Experimental-Theoretic Study of New Thiophene Isosters of Rasagiline

CURR DRUG TARGETS

P. Abeijón, X. García-Mera, O. Caamaño, M. Yañez, E. López-Castro, F.J. Romero-Durán, and H. González-Díaz

Article / Editorial: New Experimental and Computational Tools for Drug Discovery: From Chemistry to Biology. Part-2

CURR TOP MED CHEM, ISSN: 1873-4294, (2017) 17, 26, 2901-2092, Quartile: Q2, Impact Factor: 3.374

M. Sylla-Iyarreta Veitía, F. Dumas, H. González-Díaz

Article / Decrypting Strong and Weak Single-Walled Carbon Nanotubes Interactions with Mitochondrial Voltage-Dependent Anion Channels Using Molecular Docking and Perturbation Theory

Scientific Reports

González-Durruthy, M.; Werhli, A.V.; Seus, V.; Machado, K.S.; Pazos, A.; Munteanu, C.R.; González-Díaz, H.; Monserrat, J.M.

Article / Carbon nanotubes’ effect on mitochondrial oxygen flux dynamics: Polarography experimental study and machine learning models using star graph trace invariants of raman spectra

Nanomaterials

González-Durruthy, M.; Monserrat, J.M.; Rasulev, B.; Casañola-Martín, G.M.; Barreiro Sorrivas, J.M.; Paraíso-Medina, S.; Maojo, V.; González-Díaz, H.; Pazos, A.; Munteanu, C.R.

Article / PTML Model for Proteome Mining of B-Cell Epitopes and Theoretical-Experimental Study of Bm86 Protein Sequences from Colima, Mexico

Journal of Proteome Research

Martínez-Arzate, S.G.; Tenorio-Borroto, E.; Barbabosa Pliego, A.; Díaz-Albiter, H.M.; Vázquez-Chagoyán, J.C.; González-Díaz, H.

Article / A study of the Immune Epitope Database for some fungi species using network topological indices

Molecular Diversity

Vázquez-Prieto, S.; Paniagua, E.; Solana, H.; Ubeira, F.M.; González-Díaz, H.

Article / Experimental study and ANN dual-time scale perturbation model of electrokinetic properties of microbiota

Frontiers in Microbiology

Liu, Y.; Munteanu, C.R.; Fernandez-Lozano, C.; Pazos, A.; Ran, T.; Tan, Z.; Yu, Y.; Zhou, C.; Tang, S.; González-Díaz, H.

Article / Experimental-Computational Study of Carbon Nanotube Effects on Mitochondrial Respiration: In Silico Nano-QSPR Machine Learning Models Based on New Raman Spectra Transform with Markov-Shannon Entropy Invariants

Journal of Chemical Information and Modeling

González-Durruthy, M.; Alberici, L.C.; Curti, C.; Naal, Z.; Atique-Sawazaki, D.T.; Vázquez-Naya, J.M.; González-Díaz, H.; Munteanu, C.R.

Article / QSPR/QSAR-based Perturbation Theory approach and mechanistic electrochemical assays on carbon nanotubes with optimal properties against mitochondrial Fenton reaction experimentally induced by Fe<sup>2+</sup>-overload

Carbon

González-Durruthy, M.; Castro, M.; Nunes, S.M.; Ventura-Lima, J.; Alberici, L.C.; Naal, Z.; Atique-Sawazaki, D.T.; Curti, C.; Ruas, C.P.; Gelesky, M.A.; Roy, K.; González-Díaz, H.; Monserrat, J.M.

Article / Experimental study and Random Forest prediction model of microbiome cell surface hydrophobicity

Expert Systems with Applications

Liu, Y.; Tang, S.; Fernandez-Lozano, C.; Munteanu, C.R.; Pazos, A.; Yu, Y.z.; Tan, Z.; González-Díaz, H.

Editorial / New Experimental and Computational Tools for Drug Discovery: From Chemistry to Biology. Part-1

CURRENT TOPICS IN MEDICINAL CHEMISTRY

M. Sylla-Iyarreta Veitía, F. Dumas, H. González-Díaz

Editorial / Improving neuropharmacology using big data, machine learning and computational algorithms

Current Neuropharmacology

Shameer, K.; Nayarisseri, A.; Duran, F.X.R.; González-Díaz, H.

Editorial / New experimental and computational tools for drug discovery: From chemistry to biology. Part-1

Current Topics in Medicinal Chemistry

Veitía, M.S.I.; Dumas, F.; González-Díaz, H.

Editorial / New experimental and computational tools for drug discovery: From chemistry to biology. Part-II

Current Topics in Medicinal Chemistry

Veitía, M.S.I.; Dumas, F.; González-Díaz, H.

Review / Multi-target mining of alzheimer disease proteome with Hansch’s QSBR-perturbation theory and experimental-theoretic study of new thiophene isosters of rasagiline

Current Drug Targets

Abeijón, P.; García-Mera, X.; Caamaño, O.; Yañez, M.; López-Castro, E.; Romero-Durán, F.J.; González-Díaz, H.

2016

Chapter / High-Order Perturbation Theory Modelsof Drug-Target Interactomes for Proteins. In: Biopolymers for Medical Applications, ISBN: 9781498744966, Boca Raton, USA, CRC Press, Taylor & Francis, 2016

Editors: J.M. Ruso, P.V. Messina

Authors: F.J. Romero-Durán, E. Lopez-Castro, X. García-Mera, and H. González-Díaz

Article / Chiral Brønsted acid catalyzed enantioselective a-amidoalkylation reactions. A joint experimental and predictive study

CHEMISTRY OPEN (2016) 5, 2191-1363, Quartile: Q2, Impact Factor: 2.918

E. Aranzamendi, S. Arrasate, N. Sotomayor, H. González-Díaz, and E. Lete

Article / Chiral Brønsted Acid-Catalyzed Enantioselective α-Amidoalkylation Reactions: A Joint Experimental and Predictive Study

ChemistryOpen

Aranzamendi, E.; Arrasate, S.; Sotomayor, N.; González-Díaz, H.; Lete, E.

Article / QSPR-Perturbation Models for the Prediction of B-Epitopes from Immune Epitope Database: A Potentially Valuable Route for Predicting “In Silico” New Optimal Peptide Sequences and/or Boundary Conditions for Vaccine Development

International Journal of Peptide Research and Therapeutics

Vázquez-Prieto, S.; Paniagua, E.; Ubeira, F.M.; González-Díaz, H.

Article / Gastrointestinal Spatiotemporal mRNA Expression of Ghrelin vs Growth Hormone Receptor and New Growth Yield Machine Learning Model Based on Perturbation Theory

Scientific Reports

Ran, T.; Liu, Y.; Li, H.; Tang, S.; He, Z.; Munteanu, C.R.; Gonzalez-Diaz, H.; Tan, Z.; Zhou, C.

Article / Experimental and chemometric studies of cell membrane permeability

Chemometrics and Intelligent Laboratory Systems

Liu, Y.; Ran, T.; Tenorio-Borroto, E.; Tang, S.; Pazos, A.; Tan, Z.; González-Díaz, H.

Article / Multi-output model with box-jenkins operators of quadratic indices for prediction of malaria and cancer inhibitors targeting ubiquitin-proteasome pathway (UPP) proteins

Current Protein and Peptide Science

Casañola-Martin, G.M.; Le-Thi-Thu, H.; Pérez-Giménez, F.; Marrero-Ponce, Y.; Merino-Sanjuán, M.; Abad, C.; González-Díaz, H.

Article / Brain-inspired cheminformatics of drug-target brain interactome, synthesis, and assay of TVP1022 derivatives

Neuropharmacology

Romero-Durán, F.J.; Alonso, N.; Yañez, M.; Caamaño, O.; García-Mera, X.; González-Díaz, H.

Article / Chemometric approach to fatty acid metabolism-distribution networks and methane production in ruminal microbiome

Chemometrics and Intelligent Laboratory Systems

Liu, Y.; Peñuelas-Rivas, C.G.; Tenorio-Borroto, E.; Rivas-Guevara, M.; Buendía-Rodríguez, G.; Tan, Z.; González-Díaz, H.

Article / Predicting the binding properties of single walled carbon nanotubes (SWCNT) with an ADP/ATP mitochondrial carrier using molecular docking, chemoinformatics, and nano-QSBR perturbation theory

RSC Advances

González-Durruthy, M.; Werhli, A.V.; Cornetet, L.; Machado, K.S.; González-Díaz, H.; Wasiliesky, W.; Ruas, C.P.; Gelesky, M.A.; Monserrat, J.M.

Article / Perturbation theory model of reactivity and enantioselectivity of palladium-catalyzed Heck-Heck cascade reactions

RSC Advances

Blázquez-Barbadillo, C.; Aranzamendi, E.; Coya, E.; Lete, E.; Sotomayor, N.; González-Díaz, H.

Editorial / Data analysis in chemistry and bio-medical sciences

International Journal of Molecular Sciences

Todeschini, R.; Pazos, A.; Arrasate, S.; González-Díaz, H.

Editorial / Editorial: Chemoinformatics models for pharmaceutical design, part 2

Current Pharmaceutical Design

Nayarisseri, A.; Bonchev, D.; Basak, S.C.; González-Díaz, H.

Editorial / Editorial: Chemoinformatics models for pharmaceutical design, part 1

Current Pharmaceutical Design

Basak, S.C.; Nayarisseri, A.; González-Díaz, H.; Bonchev, D.

Review / Computational modeling and experimental facts of mixed self-assembly systems

Current Pharmaceutical Design

Messina, P.V.; Besada-Porto, J.M.; Rial, R.; González-Díaz, H.; Ruso, J.M.

Review / Experimental-theoretic approach to drug-lymphocyte interactome networks with flow cytometry and spectral moments perturbation theory

Current Pharmaceutical Design

Abeijón, P.; García-Mera, X.; Caamaño, O.; Yañez, M.; López-Castro, E.; Romero-Durán, F.J.; Tenorio-Borroto, E.; González-Díaz, H.

2015

Chapter / Legal Sciences, Bio-molecular and Complex Networks. Chapter 1. In: Complex Networks, Artificial Intelligence, Bioinformatics and Law (Text in Spanish). ISBN: 978-3-639-64851-5, VDM Publicia, Saarbrücken, Germany, 2015

Editor: A. Duardo-Sanchez

Authors: A. Duardo-Sanchez, H. González-Díaz, P. Riera-Fernández, A. Pazos

Chapter / Legal Sciences, Bio-molecular and Artificial Intelligence. Chapter 3. In: Complex Networks, Artificial Intelligence, Bioinformatics and Law (Text in Spanish). ISBN: 978-3-639-64851-5, VDM Publicia, Saarbrücken, Germany, 2015

Editor: A. Duardo-Sanchez

Authors: A. Duardo-Sanchez, H. González-Díaz, C.R. Munteanu, A. Pazos

Article / MI-NODES Indices for Multiscale Models of Metabolic Reactions, Brain Connectome, Ecological, Epidemic, World Trade, and Legal-Social Networks

CURR BIOINF (Impact Factor: 0.77)

Duardo-Sanchez A, González-Díaz H, and Pazos A

Article / Multiscale Mapping of AIDS in U.S. Counties vs. Anti-HIV Drugs Activity with Complex Networks and Information Indices

CURR BIOINF (Impact Factor: 0.77)

D.M. Herrera-Ibatá, R.A. Orbegozo-Medina, and H. González-Díaz

Article / Multiscale mapping of AIDS in U.S. countries vs anti-HIV drugs activity with complex networks and information indices

Current Bioinformatics

Herrera-Ibatá, D.M.; Orbegozo-Medina, R.A.; González-Díaz, H.

Article / MI-NODES multiscale models of metabolic reactions, brain connectome, ecological, epidemic, world trade, and legal-social networks

Current Bioinformatics

Duardo-Sanchez, A.; González-Díaz, H.; Pazos, A.

Article / MIANN models of networks of biochemical reactions, ecosystems, and U.S. supreme court with Balaban-Markov indices

Current Bioinformatics

Duardo-Sánchez, A.; González-Díaz, H.; Pazos, A.

Article / Mitoprotective activity of oxidized carbon nanotubes against mitochondrial swelling induced in multiple experimental conditions and predictions with new expected-value perturbation theory

RSC Advances

González-Durruthy, M.; Monserrat, J.M.; Alberici, L.C.; Naal, Z.; Curti, C.; González-Díaz, H.

Article / Self-Assembled Binary Nanoscale Systems: Multioutput Model with LFER-Covariance Perturbation Theory and an Experimental-Computational Study of NaGDC-DDAB Micelles

Langmuir

Messina, P.V.; Besada-Porto, J.M.; González-Díaz, H.; Ruso, J.M.

Article / Bio-AIMS collection of chemoinformatics web tools based on molecular graph information and Artificial Intelligence Models

Combinatorial Chemistry and High Throughput Screening

Munteanu, C.R.; González-Díaz, H.; García, R.; Loza, M.; Pazos, A.

Article / Mapping chemical structure-activity information of HAART-drug cocktails over complex networks of AIDS epidemiology and socioeconomic data of U.S. counties

BioSystems

Herrera-Ibatá, D.M.; Pazos, A.; Orbegozo-Medina, R.A.; Romero-Durán, F.J.; González-Díaz, H.

Article / Multi-output model with Box–Jenkins operators of linear indices to predict multi-target inhibitors of ubiquitin–proteasome pathway

Molecular Diversity

Casañola-Martin, G.M.; Le-Thi-Thu, H.; Pérez-Giménez, F.; Marrero-Ponce, Y.; Merino-Sanjuán, M.; Abad, C.; González-Díaz, H.

Article / Experimental and computational studies of fatty acid distribution networks

Molecular BioSystems

Liu, Y.; Buendía-Rodríguez, G.; Peñuelas-Rívas, C.G.; Tan, Z.; Rívas-Guevara, M.; Tenorio-Borroto, E.; Munteanu, C.R.; Pazos, A.; González-Díaz, H.

Editorial / Editorial: Multiscale models in cheminformatics, complex bio-molecular systems, and social networks

Current Bioinformatics

Herrera-Ibatá, D.M.; González-Díaz, H.

2014

Article / LECTINPred: web server for cancer biomarkers discovery or parasite vaccine design using complex networks of protein structure

MOL INFORMATICS

Munteanu CR, González-Díaz H, Dorado J, Pazos A, Pérez-Montoto LG, and Ubeira FM

Article / Nanocarriers & Drug Delivery: Rational Design And Applications

CURR TOP MED CHEM

M Garcia-Fuentes, H Gonzalez-Diaz, and N Csaba

Article / Computational tool for risk assessment of nanomaterials: Novel QSTR-perturbation model for simultaneous prediction of ecotoxicity and cytotoxicity of uncoated and coated nanoparticles under multiple experimental conditions

Environmental Science and Technology

Kleandrova, V.V.; Luan, F.; González-Díaz, H.; Ruso, J.M.; Speck-Planche, A.; Cordeiro, M.N.D.S.

Article / Mapping networks of anti-HIV drug cocktails vs. AIDS epidemiology in the US counties

Chemometrics and Intelligent Laboratory Systems

Herrera-Ibatá, D.M.; Pazos, A.; Orbegozo-Medina, R.A.; González-Díaz, H.

Article / Prediction of multi-target networks of neuroprotective compounds with entropy indices and synthesis, assay, and theoretical study of new asymmetric 1,2-rasagiline carbamates

International Journal of Molecular Sciences

Romero Durán, F.J.; Alonso, N.; Caamaño, O.; García-Mera, X.; Yañez, M.; Prado-Prado, F.J.; González-Díaz, H.

Article / Computer-aided nanotoxicology: Assessing cytotoxicity of nanoparticles under diverse experimental conditions by using a novel QSTR-perturbation approach

Nanoscale

Luan, F.; Kleandrova, V.V.; González-Díaz, H.; Ruso, J.M.; Melo, A.; Speck-Planche, A.; Cordeiro, M.N.D.S.

Article / Markov mean properties for cell death-related protein classification

Journal of Theoretical Biology

Fernandez-Lozano, C.; Gestal, M.; González-Díaz, H.; Dorado, J.; Pazos, A.; Munteanu, C.R.

Article / ANN multiscale model of Anti-HIV drugs activity vs AIDS prevalence in the US at county level based on information indices of molecular graphs and social networks

Journal of Chemical Information and Modeling

González-Díaz, H.; Herrera-Ibatá, D.M.; Duardo-Sánchez, A.; Munteanu, C.R.; Orbegozo-Medina, R.A.; Pazos, A.

Article / A QSPR-like model for multilocus genotype networks of Fasciola hepatica in Northwest Spain

Journal of Theoretical Biology

Vázquez-Prieto, S.; González-Díaz, H.; Paniagua, E.; Vilas, R.; Ubeira, F.M.

Article / Modeling complex metabolic reactions, ecological systems, and financial and legal networks with MIANN models based on Markov-Wiener node descriptors

Journal of Chemical Information and Modeling

Duardo-Sánchez, A.; Munteanu, C.R.; Riera-Fernández, P.; López-Díaz, A.; Pazos, A.; González-Díaz, H.

Article / Model for high-throughput screening of drug immunotoxicity - Study of the anti-microbial G1 over peritoneal macrophages using flow cytometry

European Journal of Medicinal Chemistry

Tenorio-Borroto, E.; Peñuelas-Rivas, C.G.; Vásquez-Chagoyán, J.C.; Castañedo, N.; Prado-Prado, F.J.; García-Mera, X.; González-Díaz, H.

Article / Model for vaccine design by prediction of B-epitopes of IEDB given perturbations in peptide sequence, in vivo process, experimental techniques, and source or host organisms

Journal of Immunology Research

González-Díaz, H.; Pérez-Montoto, L.G.; Ubeira, F.M.

Article / Matrix trace operators: From spectral moments of molecular graphs and complex networks to perturbations in synthetic reactions, micelle nanoparticles, and drug ADME processes

Current Drug Metabolism

González-Díaz, H.; Arrasate, S.; Juan, A.G.S.; Sotomayor, N.; Lete, E.; Speck-Planche, A.; Ruso, J.M.; Luan, F.; Cordeiro, M.N.D.S.

Article / Computational ecotoxicology: Simultaneous prediction of ecotoxic effects of nanoparticles under different experimental conditions

Environment International

Kleandrova, V.V.; Luan, F.; González-Díaz, H.; Ruso, J.M.; Melo, A.; Speck-Planche, A.; Cordeiro, M.N.D.S.

Article / LECTINPred: Web server that uses complex networks of protein structure for prediction of lectins with potential use as cancer biomarkers or in parasite vaccine design

Molecular Informatics

Munteanu, C.R.; Pedreira, N.; Dorado, J.; Pazos, A.; Pérez-Montoto, L.G.; Ubeira, F.M.; González-Díaz, H.

Editorial / Chemoinformatics in metabolomics, from molecular mechanics, dynamics, and docking to complex metabolic networks, part 2

Current Drug Metabolism

González-Díaz, H.; Speck-Planche, A.; Dias Soeiro Cordeiro, M.N.

Editorial / Chemoinformatics in metabolomics, modeling chemical reactivity and admet processes part 1

Current Drug Metabolism

González-Díaz, H.; Speck-Planche, A.; Dias Soeiro Cordeiro, M.N.

Editorial / Nanocarriers & drug delivery: Rational design and applications

Current Topics in Medicinal Chemistry

Garcia-Fuentes, M.; Gonzalez-Díaz, H.; Csaba, N.

Editorial / From phytochemistry to medicinal chemistry: Isolation, semisynthesis, evaluation and computational studies

Current Topics in Medicinal Chemistry

Singla, R.K.; Varadaraj Bhat, G.; Gonzalez-Diaz, H.

Review / QSPR and Flow Cytometry Analysis (QSPR-FCA): Review and New Findings on Parallel Study of Multiple Interactions of Chemical Compounds with Immune Cellular and Molecular Targets

Current Drug Metabolism

Tenorio-Borroto, E.; Ramirez, F.R.; Speck-Planche, A.; Cordeiro, M.N.D.S.; Luan, F.; González-Díaz, H.

Review / Galvez-markov network transferability indices: Review of classic theory and new model for perturbations in metabolic reactions

Current Drug Metabolism

Vergara-Galicia, J.; Prado-Prado, F.J.; González-Díaz, H.

2013

Article / Model for high-throughput screening of multitarget drugs in chemical neurosciences: Synthesis, assay, and theoretic study of rasagiline carbamates

ACS Chemical Neuroscience

Alonso, N.; Caamaño, O.; Romero-Duran, F.J.; Luan, F.; D. S. Cordeiro, M.N.; Yañez, M.; González-Díaz, H.; García-Mera, X.

Article / S2SNET: A tool for transforming characters and numeric sequences into star network topological indices in chemoinformatics, bioinformatics, biomedical, and social-legal sciences

Current Bioinformatics

Munteanu, C.R.; Magalhães, A.L.; Duardo-Sánchez, A.; Pazos, A.; González-Díaz, H.

Article / TOPS-MODE model of multiplexing neuroprotective effects of drugs and experimental-theoretic study of new 1,3-rasagiline derivatives potentially useful in neurodegenerative diseases

Bioorganic and Medicinal Chemistry

Luan, F.; Cordeiro, M.N.D.S.; Alonso, N.; García-Mera, X.; Caamaño, O.; Romero-Duran, F.J.; Yañez, M.; González-Díaz, H.

Article / The Rücker-Markov invariants of complex Bio-Systems: Applications in Parasitology and Neuroinformatics

BioSystems

González-Díaz, H.; Riera-Fernández, P.; Pazos, A.; Munteanu, C.R.

Article / Entropy model for multiplex drug-target interaction endpoints of drug immunotoxicity

Current Topics in Medicinal Chemistry

Tenorio-Borroto, E.; García-Mera, X.; Peñuelas-Rivas, C.G.; Vásquez-Chagoyán, J.C.; Prado-Prado, F.J.; Castañedo, N.; González-Díaz, H.

Editorial / Bioinformatics and Quantitative Structure-Property Relationship (QSPR) models

Current Bioinformatics

González-Díaz, H.

Editorial / Computational prediction of drug-target interactions in medicinal chemistry

Current Topics in Medicinal Chemistry

González-Díaz, H.

Review / Markov-Randić indices for QSPR re-evaluation of metabolic, parasite-host, fasciolosis spreading, brain cortex and legal-social complex networks

Current Bioinformatics

Riera-Fernández, P.; Munteanu, C.R.; Martín-Romalde, R.; Duardo-Sánchez, A.; González-Díaz, H.

Review / MIANN models in medicinal, Physical and Organic Chemistry

Current Topics in Medicinal Chemistry

González-Díaz, H.; Arrasate, S.; Sotomayor, N.; Lete, E.; Munteanu, C.R.; Pazos, A.; Besada-Porto, L.; Ruso, J.M.

Review / General theory for multiple input-output perturbations in complex molecular systems. 1. linear QSPR electronegativity models in physical, organic, and medicinal chemistry

Current Topics in Medicinal Chemistry

González-Díaz, H.; Arrasate, S.; Gómez-San, A.J.; Sotomayor, N.; Lete, E.; Besada-Porto, L.; Ruso, J.M.

30. PYTHONIF.PTML Models for Neurosciences and Nutraceuticals Design.

Enroll. Inst.: UNIV. OF THE BASQUE COUNTRY (EHU), Fac. Med., Dept. Pharmacol., Stays Abroad: UPORTO, Prof. Cordeiro's Lab, Sept-Oct, 2026. Dissert. (Planned): 2029

Author: MSc. A. Ruiz, Curr.: EHU PhD Stud., Supervisors: Profs. González-Díaz H., Prof. Arrasate S., Student Hired/Funded by: SPEEDYFERMHUB & INVESTIGO, NextGenEU, EU Comm. Grants. - In preparation

29. LIFE.PTML Models for Triple Epidemics of Retro-Viruses and Other Pathogens.

Enroll. Inst.: UNIV. OF THE BASQUE COUNTRY (EHU), Dept. Org. & Inorg. Chem., Stays Abroad: TULANE, USA, Prof. Montemore's Lab, Jan-March, 2027, Dissert. (Planned): 2029

Author: MSc. Iker Zurutuza, Curr.: EHU PhD Stud., Supervisors: Prof. S. Arrasate, and Prof. Gonzalez-Diaz H. (EHU), Student Hired/Funded by: US NSF, TULANE & SPEEDYFERMHUB EU Comm. Grant - In preparation

28. IFPTML Models for Materials Design: Organometallics, Polymers, and Environmental Sciences.

Enroll. Inst.: UNIV. OF THE BASQUE COUNTRY (EHU), Dept. Org. & Inorg. Chem., Stays Abroad: NDSU, USA, Prof. B. Rasulev's Lab, 2025, 2026. Dissert (Planned): 2028

Author: PhD. G.M. Casañola-Martin, Curr.: NDSU Res. Assoc., Supervisor: Prof. H. González-Díaz (EHU), Student Funded/Hired by: NDSU, USA, NSF MRI Award, Prof. B. Rasulev's Lab. - In preparation

27. IFPTML Modelling, Chiral Catalysis Synthesis, and Assay of New Compounds.

Enroll. Inst.: UNIV. OF THE BASQUE COUNTRY (EHU), Dept. Organic & Inorg. Chem., Finished (Writing), Dissert.: Planned 2027

Author: MSc. B. Fundora, Curr.: EHU PhD Stud., Supervisors: Prof. N. Sotomayor, Prof. González-Díaz H., Student Funded/Hired by: ELKARTEK Program, SPRI Group - Finished

26. QUAD.PTML Models Theory and Applications.

Enroll. Inst.: UNIV. OF THE BASQUE COUNTRY (EHU), Fac. Comput. Sci., Stays Abroad: Prof. B. Rasulev's Lab, 2026 (wip). Dissert. (Planned): 2028

Author: MSc. E. Contreras-Torres, Curr.: NORWEGIAN Sr. Web. App. Dev., Acad. Tutor: Prof. Hernando L. (EHU). Supervisors: Prof. Marrero-Ponce Y. (USFQ), Prof. González-Díaz H. (EHU), Student Funded/Hired by: USA, NORWEGIAN, NCLH Ltd. - In preparation

25. LIFE.PTML Prediction of Chemical Compounds to Target AIDS and Calmodulinopathies.

Enroll. Inst.: UNIV. OF THE BASQUE COUNTRY (EHU), Dept. of Org. & Inorg. Chem., 2022, Stays Abroad: TULANE, USA, Prof. Montemore's Lab, Feb-May, 2024; Helmholtz Munich, Dr. Tetko's Lab, Jun-Nov, 2025, Dissert.: Sum. Cum Laude, 2026-07-17

Author: MSc. M. Baltasar, Curr.: EHU PhD Stud., Supervisors: Profs. González-Díaz H., Prof. Arrasate S., Student Funded/Hired by: EUSKO JAURL.; UTULANE, USA, NSF, & INVESTIGO, NextGenEU, EU Comm. Grants - Finished

24. IFPTML: Information Fusion, Perturbation Theory, Machine Learning Study of Antiretrovirals

Enroll. Inst.: UNIV. OF THE BASQUE COUNTRY (EHU), Dept. of Org. & Inorg. Chem., Dissert.: Sum. Cum Laude, 2026-07-09

Author: MSc. E. Vasquez, Curr.: UDLA Prof., Supervisors: Prof. S. Arrasate and Prof. H. González-Díaz (EHU), Student Hired/Funded by: UDLA Ecuador - Finished

23. HOMER.PTML Heuristic Optimization of Molecules, Ensembles, and Reactions by Perturbation Theory.

Enroll. Inst.: UNIV. OF THE BASQUE COUNTRY (EHU), Dept. of Org. & Inorg. Chem., Prog.: PhD Synth. Ind. Chem., 2022, Stay Abroad: NDSU, USA, Fargo, Prof. Rasulev's Lab, Sept-Dec, 2023. Dissert.: Fac. PhD Thesis Award, Sum. Cum Laude, 2025-07-19

Author: PhD. S. He, Curr.: IDENER.AI Sr. Researcher, Supervisors: Prof. Arrasate S., Prof. González-Díaz H. (EHU), Student Hired/Funded by: NDSU, USA, NSF MRI Award, & NextGenEU, EU Comm. Grants - Finished

22. LIFE.PTML Info. Fusion and Encod., Perturb. Theor., Mach. Learn. Study of Preclin. Assays, Clin. Trials, and Epidemiol. of Anti-HIV compounds.

Enroll. Inst.: UNIV. OF THE BASQUE COUNTRY (EHU), Med. Fac., Dept. Pharmacol., Stay Abroad: UPORTO, PT, Prof. Cordeiro's Lab, Oct-Dec, 2021. Dissert: Sum. Cum Laude, 2024-04-26

Author: PhD. F. Eiras, Curr.: M.D. SERGAS, USC Adj. Prof., Supervisors: Prof. S. Arrasate, Prof. González-Díaz H. (EHU), Student Funded/Hired by: SERGAS Galicia Health Syst. - Finished

21. From Classic Comput. Studies to IFPTML Model. of Effect., Safety, Tox., and Cost in Diff. Cancer Ther.

Enroll. Inst.: UNIV. OF THE BASQUE COUNTRY (EHU), Med. Fac., Dept. Pharmacol., Stay Abroad: West China Hospital, SCU, Sichuan, China, Prof. Shen's Lab, Jan-May 2024. Dissert: Sum. Cum Laude, 2024-07-24

Author: PhD. Chen L., Curr.: WCH Head Dept. Clin. Pharm., Supervisors: Prof. González-Díaz H. (EHU), Prof. B. Sheng (SCU), Acad. Tutor: Prof. J.J. Meana (EHU). Student Hired/Funded by: Sichuan Univeristy (SCU), West China Hospital (WCH), China. - Finished

20. Comb. Mol. Mod., Org. Synth., Art. Intel., and Perturb. Theor. Mach. Learn...

Enroll. Inst.: UNIV. OF THE BASQUE COUNTRY (EHU), Dept. of Org. & Inorg. Chem., Dissert: Sum. Cum Laude, 2024-12-20

Author: PhD. Y. Velasquez, Curr.: UDLA Adj. Prof., Supervisors: Prof. Y. Díaz-Castillo (UDLA) and Prof. H. González-Díaz (EHU), Student Hired/Funded by: UDLA, Ecuador - Finished

19. IFPTML Algorithms: From Cheminfo. Models to Soft. Develop., Startup Creation, and Innov. Transf..

Enrol. Inst.: UNIV. OF CORUÑA (UDC), Dept. Comp. Sci. Info. Tech., Dissert.: PhD. Univ. Entrep. Award, Sum. Cum Laude, 2023-12-15

Author: PhD. H. Bediaga, Curr.: MIK Univ. Prof., Supervisors: Prof. A. Pazos (UDC) and Prof. González-Díaz H. (EHU), Student Supported by: IKERDATA S.L. company - Finished

18. NIFPTML: Info. Fusion, Pert. Theor., Mach. Learn. Biomol. Nets in Med. Chem., Chromosomics, and Nanoinfo.

Enrol. Inst.: UNIV. OF CORUÑA (UDC), Dept. Comput. Sci. Info. Tech., Stay Abroad: UPORTO, Portugal, Prof Cordeiro's lab, 2021, Dissert.: Sum. Cum Laude, 2022-07-22

Author: PhD. V.F. Quevedo-Tumailli, Curr.: UEA Assoc. Prof., Supervisors: Prof. A Pazos (UDC), Prof. Gonzalez-Diaz, H. (EHU), Funded/Hired by: UEA, Ecuador - Finished

17. NIFPTML: Net. Inv., Info. Fusion, Pert. Theor., Mach. Learn. Study of Dual Antibact. Drugs Nanoparticles (DADNP) Systems - Metabol. Net. Inter.

Enroll. Inst.: UNIV. OF THE BASQUE COUNTRY (EHU), Dept. of Org. & Inorg. Chem., Dissert.: PhD Fac. Award, Sum. Cum Laude, 2022-07-11.

Author: PhD. K. Dieguez-Santana, Curr.: IKIAM Univ. Prof., Supervisor: Prof. González-Díaz H. (EHU), Student Funded/Hired by: UEA, Ecuador. - Finished

16. PTML Mod. Drug-Vit. Cancer Co-Ther. Drug Release Nano-systems.

Enrol. Inst.: UNIV. OF DEUSTO (UDEUSTO), Dept. Comput., Elect., Comm. Tech., Stays Abroad: TULANE, USA, New Orleans, Prof. Montemore's Lab, Sept-Nov, 2019, Dissert: PhD. Extraord. Award, Sum. Cum Laude, 2021-06-10

Author: PhD. R. Santana, Curr.: INTELLiSense.io Data Sci.; Supervisors: Prof. González-Díaz H. (EHU), Prof. E. Onieva (UDEUSTO), Pro. P. Gañan (UPB), Student Funded/Hired by: ColCiencias, Colombia, Grant, & INTELLiSense.io, UK, Cambridge, Contract - Finished

15. Gene Prior. and Search Ther. Targets Using Comput. Tools and Mach. Learn. Tech. in Breast Cancer.

Enrol. Inst.: UNIV. OF CORUÑA (UDC), Dept. Comput. Sci. Info. Tech., Dissert.: Sum. Cum Laude, 2021-05-20

Author: PhD. A. López, Curr.: UDLA Prof., Thesis Supervisors: MD. PhD. Prof. A. Pazos-Sierra (UDC), PhD. Prof. S.J. Barigye (McGill Univ.), PhD. Prof. González-Díaz H. (EHU), Student Hired/Funded by: UDLA, Ecuador - Finished

14. Gene Prior. Drug Discov. Using Comput. Tools and Mach. Learn. Tech. in Osteosarcoma.

Enrol. Inst.: UNIV. OF CORUÑA (UDC), Dept. Comput. Sci. Info. Tech., Dissert.: Sum. Cum Laude, 2021-05-20

Author: PhD. A. Cabrera-Andrade, Curr.: UDLA Prof., Supervisors: Prof. A. Pazos-Sierra (UDC), Prof. C.R. Munteanu (UDC), Prof. González-Díaz H (EHU), Student Funded/Hired by: UDLA, Ecuador - Finished

13. Neuroinfo. Models for The Discov. of Neuroprotective Drugs

Enrol. Inst.: UNIV. OF STGO. DE COMPOSTELA (USC), Fac. Pharm., Dept. Org. Chem., Supervisors: Prof. X. García-Mera (USC), Prof. González-Díaz H. (EHU), Dissert: Sum Cum Laude, 2016-10-15

Author: PhD. F.J. Romero-Durán, Curr.: M.D. IMQ Zorrotzaure Clinic, Neurol., Bilbao, Supervisors: Prof. Garcia-Mera X. (USC) and Prof. González-Díaz H. (EHU), Student Funded/Hired by: OZAKIDETZA Basque Health Syst. - Finished

12. Charact. of Mixed Self-Assem. Systems Based on Exp. and Theor. Observations

Enrol. Inst.: UNIV. OF STGO. DE COMPOSTELA (USC), Prog.: Fac. Phys., Mat. Sci., Dissert: Sum Cum Laude, 2016-05-05

Author: PhD. J.M. Besada-Porto, Curr.: IES Prof., Supervisors: Prof. Ruso J.M (USC) and Prof. Gonzalez-Diaz H. (EHU), Funded by: XdG Galicia Government - Finished

11. Multi-scale Mod. Artif. Intel. for Cheminfo. Pharm. Epidemiol. Des. of Anti-HIV Drugs in United States

Enrol. Inst.: UNIV. OF CORUÑA (UDC), Dept. Tech. Infor. Comm., Dissert.: Sum. Cum Laude, 2015-06-19

Author: PhD. Herrera-Ibatá, Curr.: D.V.M. KS, USA, Manhattan, Supervisors: Prof. Pazos A. (UDC). Prof. C.R. Munteanu (UDC), and Prof. González-Díaz H. (EHU), Hired/Funded by: XdG Galicia Govern. - Finished

10. QSPR Cons. Complex Net. of Self-Assembled Mol. Syst. at Nano. Scale.

Enrrol. Inst.: UNIV. OF STGO. DE COMPOSTELA (USC), Dept. Appl. Phys., Prog.: Mat. Sci., Dissert.: Outstanding, 2014-04-25.

Author: PhD. M. Besada-Porto, Curr.: IES Prof., Supervisors: Prof. Ruso J.M (USC) and Prof. Gonzalez-Diaz H. (EHU), Student Hired/Funded by: XdG Galicia Govern. - Finished

09. Info. and Artif. Intel. Tools for Meta-Anal. in The Front. Between Bioinfo. and Judicial Sci.

Enrrol. Inst.: UNIV. OF CORUÑA (UDC), Dept. Tech. Info. Comm., Dissert.: Sum. Cum Laude, 2014-04-11

Author: PhD. A. Duardo, Curr.: UNED. Adj. Prof., Supervisors: Prof. A Pazos (UDC), Prof. Gonzalez-Diaz, H. (EHU), Student Funded/Hired by: USC, Adj. Prof. Contract - Finished

08. Tech. of Info. Eng. and Artif. Intel. for Class. Appl. to Discov. of Drugs and Mol. Targets.

Enrol. Inst.: UNIV. OF CORUÑA (UDC), Dept. Tech. of Info. Comm., Dissert.: Sum. Cum Laude, 2013-06-21

Author: PhD. C.R. Munteanu, Curr.: UDC Assoc. Prof., Supervisors: Prof. A Pazos (UDC), Prof. Gonzalez-Diaz, H. (EHU), Student Hired/Funded by: IPP Program, Galicia Govern. - Finished

07. Study of Pred. Mod. of Complex Nets. in Parasitol.

Enrol. Inst.: UNIV. OF STGO. DE COMPOSTELA (USC), Dept. Parasitol., Dissert: Sum. Cum Laude, 2012-02-10

Author: PhD. P. Riera, Curr.: CETGA Researcher, Supervisors: PhD. Prado-Prado F. (USC) and Prof. H. Gonzalez-Diaz (USC), Student Hired/Funded by: Galician Aquaculture Cluster - Finished

06. Bioinf. Mod. Study of Prot. Recept. Complex Nets. Develop. Des. of Effect. Drugs in Central Nerv. Syst. Pathol.

Enrol. Inst.: UNIV. OF STGO. DE COMPOSTELA (USC), Fac. Pharm., Dept. Org. Chem., Dissert.: Outstanding, 2012-7-13

Author: PhD. M.Q. Escobar Cubiella, Curr.: FRESENIUS KABI Biosim. Manag., Supervisors: Prof. García-Mera X. (USC), PhD. Prado-Prado, F. (USC), Prof. González-Díaz H. (USC), Student Funded/Hired by: NOVARTIS Pharm. Company - Finished

05. QSAR Const. Complex Nets. of Compounds in Pharm. Chem., Microbiol. and Parasitol.

Enrol. Inst.: UNIV. OF STGO DE COMPOSTELA (USC), Fac. Pharm., Dept. Org. Chem., Dissert.: Sum. Cum Laude, 2011-06-10

Author: PhD. I. García Pintos, Curr.: CEE MM Prof., Supervisors: Prof. García Mera X. (USC), PhD. Prado-Prado F (USC), Prof. González-Díaz H. (USC), Collaborator: Prof. Y. Fall (UVIGO), Student Hired/Funded by: UVIGO, Galician Government - Finished

04. Appl. QSAR Method. and Mol. Docking in Bioinfo.

Enrol. Inst.: UNIV' DEGLI STUDI DI CAGLIARI (UNICA), Italy. Stays Abroad: Dr. Costanzi's Lab, Nat. Inst. of Health (NIH), Washington, USA. Dissert.: Sum. Cum Laude, 2010

Author: PhD. G. Ferino, Curr.: UNICA Researcher, Supervisors: Prof. Podda G. (UNICA), PhD. S. Vilar (NIH, USA), Prof. González-Díaz H. (USC), Hired/Funded by: UNICA, Cagliary, Italy, Master and Back Program - Finished

03. New QSAR Mod.Markov Chains Pred. Prot. Func.

Enrol. Inst.: UNIV' DEGLI STUDI DI CAGLIARI (UNICA), Italy. Stays Abroad: USC, Spain, Uriarte's Lab, Dissert.: Outstanding, 2010

Author: PhD. R. Concu, Curr.: UPORTO Researcher, Supervisors: Prof. Podda G. (UNICA), Prof. Uriarte E. (USC), Prof. González-Díaz H. (USC), Student Hired/Funded by: UNICA Master and Back Program, Italy - Finished

02. Theor.-Exp. Study of Furocumarins, Pept. and Prots. Rel. to Anti-Cancer and Anti-Parasit. Activ.

Enrrol. Inst.: UNIV. OF STGO DE COMPOSTELA (USC), Fac. Pharm., Dept. Org. Chem., Dissert.: Sum. Cum Laude, 2009-12-17

Author: PhD. L.G. Pérez-Montoto, Curr.: IT ATLAS Romero, Supervisors: Profs. Uriarte E. (USC), Santana L. (USC), González-Díaz H. (USC), Student Hired/Funded by: USC, Galician Government - Finished

01. Multi-Species QSAR Mod. Markov Chain for Antimicrob. Compounds.

Enrol. Inst.: UNIV. OF STGO DE COMPOSTELA (USC), Fac. Pharm., Dept. Org. Chem., Dissert.: Sum. Cum Laude, 2007-07-20

Author: PhD. F.J. Prado-Prado, Curr.: Startup Investor, Supervisors: Profs. Uriarte E. (USC), Santana L. (USC), González-Díaz H. (USC) - Finished

2027

33. MSc. Thesis: SMILE.IFPTML Model of Yield of Cobalt-catalyzed C–H Activation Reactions. BSc. Valeria Quiroz, Supervisors: Prof. Gonzalez-Diaz H. and Prof. S. Arrasate, 2027

ENROLLMENT INSTUTION: UNIV. OF THE BASQUE COUNTRY (EHU), DEPT. ORG. AND INORG. CHEM., FAC. SCI. TECH., MSC. SYNTH. IND. CHEM., Funded by: Carolina Foundation

32. MSc. Thesis: COSTIF.PTML Models of Anti-Cancer and Anti-Inflammatory Drugs Phases 0-4. BSc. Adrian Sanz, Supervisors: Prof. Gonzalez-Diaz H. and Prof. S. Arrasate, 2026

ENROLLMENT INSTUTION: UNIV. OF THE BASQUE COUNTRY (EHU), DEPT. ORG. AND INORG. CHEM., FAC. SCI. TECH., MSC. DRUG DISCOVERY, FAC. OF MEDICINE

31. MSc. Thesis: NANO.IFPTML Models of Single-Chain Nanoparticles. BSc. Tudor Pirpilita, Supervisors: Prof. Gonzalez-Diaz H. and Prof. S. Arrasate, 2026

ENROLLMENT INSTUTION: UNIV. OF THE BASQUE COUNTRY (EHU), DEPT. ORG. AND INORG. CHEM., FAC. SCI. TECH., MSC. DRUG DISCOVERY, FAC. OF MEDICINE

2026

30. MSc. Thesis: IFPTML Models for Cytotoxicity of Chiral Drugs. MSc. Ander L. Uriarte, Supervisors: Prof. Gonzalez-Diaz H. and Prof. S. Arrasate, 2026 (Finished)

ENROLLMENT INSTUTION: UNIV. OF THE BASQUE COUNTRY (EHU), DEPT. ORG. AND INORG. CHEM., FAC. SCI. TECH., MSC. DRUG DISCOVERY, FAC. OF MEDICINE

29. MSc. Thesis: QSRR-IFPTML model applied to predicting the yield of cobalt-catalyzed C–H activation reactions. BSc. Rafael Cañas, Supervisors: Prof. Gonzalez-Diaz H. and Prof. S. Arrasate, 2026 (Finished)

ENROLLMENT INSTUTION: UNIV. OF THE BASQUE COUNTRY (EHU), DEPT. ORG. AND INORG. CHEM., FAC. SCI. TECH., MSC. SYNTH. IND. CHEM., Funded by: Carolina Foundation

2025

28. MSc. Thesis: PYTHON.PTML Models for Anti-Retroviral Compounds Prediction. Student: BSc. Jose A. Carrilero, Supervisors: Prof. Gonzalez-Diaz H. and Prof. S. Arrasate, 2025 (Finished)

ENROLLMENT INSTUTION: UNIV. OF THE BASQUE COUNTRY (EHU), DEPT. ORG. AND INORG. CHEM., FAC. SCI. TECH., MSC. SYNTH. IND. CHEM.

27. MSc. Thesis: PYTHON.PTML Models for Prediction of Compounds Targeting Lipid Pathway Proteins. Author: MSc. Angela Dominguez, Supervisors: Prof. Gonzalez-Diaz H. and Prof. S. Arrasate, 2025 (Finished)

ENROLLMENT INSTUTION: UNIV. OF THE BASQUE COUNTRY (EHU), DEPT. ORG. AND INORG. CHEM., FAC. SCI. TECH., MSC. DRUG DISCOVERY, FAC. OF MEDICINE

26. MSc. Thesis: LIFE.PTML Models for Triple Epidemics of Retro-Viruses and Other Pathogens. Author: MSc. Iker Zurutuza, Supervisors: Prof. Gonzalez-Diaz H. and Prof. 2025 (Finished)

ENROLLMENT INSTUTION: UNIV. OF THE BASQUE COUNTRY (EHU), DEPT. ORG. AND INORG. CHEM., FAC. SCI. TECH., MSC. DRUG DISCOVERY, FAC. OF MEDICINE

2024

25. MSc. Thesis: IFPTML TwinDemic Big Data Models for Co-Therapy Design in Multi-Viral Infections. Author: MSc. Fabian Chavez, Supervisors: Prof. Gonzalez-Diaz H. and Prof. S. Arrasate, 2024 (Finished)

ENROLLMENT INSTUTION: UNIV. OF THE BASQUE COUNTRY (EHU), DEPT. ORG. AND INORG. CHEM., FAC. SCI. TECH., MSC. SYNTH. IND. CHEM.

24. MSc. Thesis: P4MED.PTML Models of ChEMBL Preclinical Assays and Clinical Trials of Cystic Fibrosis Patients for Personalized Medicine Design of Antimicrobial Therapies, Author: MSc. Berta Arbonés 2024 (Finished)

ENROLLMENT INSTUTION: UNIV. OF THE BASQUE COUNTRY (EHU), DEPT. ORG. AND INORG. CHEM., FAC. SCI. TECH., MSC. DRUG DISCOVERY, FAC. OF MEDICINE

2023

23. MSc. Thesis: IFPTML Big Data Approach to Drugs Cytotoxicity. Author: MSc. Dahiana Peñuelas. Supervisors: Prof. Gonzalez-Diaz H. and Prof. S. Arrasate, 2022 (Finished)

ENROLLMENT INSTUTION: UNIV. OF THE BASQUE COUNTRY (EHU), DEPT. ORG. AND INORG. CHEM., FAC. SCI. TECH., MSC. SYNTH. IND. CHEM., Funded by: Carolina Foundation

22. MSc. Thesis: IFPTML Models of ChEMBL Preclinical Assay Data vs. Cholesterol Pathway Target Proteins Sequences: Author: BSc. Marta Castillo, Supervisors: Prof. Gonzalez-Diaz H. and Prof. Arrasate S., 2023 (Finished)

ENROLLMENT INSTUTION: UNIV. OF THE BASQUE COUNTRY (EHU), DEPT. ORG. AND INORG. CHEM., FAC. SCI. TECH., MSC. DRUG DISCOVERY, FAC. OF MEDICINE, COMPANY INTERNSHIP: IKERDATA S.L. STARTUP

21. MSc. Thesis: ANN Study of ChEMBL Neurological Diseases Assays vs. Protein Sequence and Interaction Networks in Different Brain Regions, Author: B.Sc. Oier Lana, Supervisors: Prof. Gonzalez-Diaz H. and Prof. Arrasate S. 2023 (Finished)

ENROLLMENT INSTUTION: UNIV. OF THE BASQUE COUNTRY (EHU), DEPT. ORG. AND INORG. CHEM., FAC. SCI. TECH., MSC. DRUG DISCOVERY, FAC. OF MEDICINE

2022

20. MSc. Thesis: IFPTML Nano-Informatics Models for Antileishmanial Nanoparticle-Drugs Systems Design, Student: Msc. Yanelis Gonzalez, Supervisor: Prof. Gonzalez-Diaz H. and Prof. Arrasate S., 2022 (Finished)

ENROLLMENT INSTUTION: UNIV. OF THE BASQUE COUNTRY (EHU), DEPT. ORG. AND INORG. CHEM., FAC. SCI. TECH., MSC. SYNTH. IND. CHEM.

19. MSc. Thesis: IFPTML Model for Personalized Medicine Tailoring of Drug Combinations in Cystic Fibrosis, Author: MSc. A. Ibañez, Supervisors: Prof. Gonzalez-Diaz H. and Prof. Arrasate S., 2022 (Finished)

ENROLLMENT INSTUTION: UNIV. OF THE BASQUE COUNTRY (EHU), DEPT. ORG. AND INORG. CHEM., FAC. SCI. TECH., MSC. DRUG DISCOVERY, FAC. OF MEDICINE, COMPANY INTERNSHIP: IKERDATA S.L. STARTUP

18. MSc. Thesis: IFPTML Models of Protein-Drug Interactions of Anti-Retroviral Compounds, Student: MSc. Carlos Santolaria, Supervisors: Prof. Gonzalez-Diaz H. and Prof. Arrasate S., 2022 (Finished)

ENROLLMENT INSTUTION: UNIV. OF THE BASQUE COUNTRY (EHU), DEPT. ORG. AND INORG. CHEM., FAC. SCI. TECH., MSC. DRUG DISCOVERY, FAC. OF MEDICINE, COMPANY INTERNSHIP: IKERDATA S.L. STARTUP

17. MSc. Thesis: IFPTML Nano-Informatics Models for Neurodegenerative Disease Nanoparticle-Drugs Release Systems Design, Student: MSc. Maxim Belii, Supervisor: Prof. Gonzalez-Diaz H. and Prof. Arrasate S., 2022 (Finished)

Enrollment Institution: UNIV. OF THE BASQUE COUNTRY (EHU), DEPT. ORG. AND INORG. CHEM., FAC. SCI. TECH., MSC. DRUG DISCOVERY, FAC. OF MEDICINE, COMPANY INTERNSHIP: IKERDATA S.L. STARTUP

2021

16. MSc. Thesis: Prediction Models for Antimalarial Activity of Drugs Using Perturbation Theory and Machine Learning, Author: MSc. Eng. Tania Gorgal, Supervisors: Prof. Munteanu C. and Prof. Gonzalez-Diaz H., 2021 (Finished)

Enrollment Institution: UNIV. OF CORUÑA (UDC), MSC. IN BIOINFORMATICS FOR HEALTH SCIENCES

15. MSc. Naia López, Thesis (EN): IFPTML Models for Drug Discovery of Cadmoulin pathway targeting compounds. (EU): Ikaskuntza automatikoan oinarritutako eredu kimioinformatikoak kalmodulina konplexuekin eragiten duten farmakoak garatzeko, (Finished)

Enrollment Institution: UNIV. OF THE BASQUE COUNTRY (EHU), DEPT. ORG. AND INORG. CHEM., FAC. SCI. TECH., MSC. DRUG DISCOVERY, FAC. OF MEDICINE, Supervisors: Prof. Gonzalez-Diaz H. and Prof. Arrasate S., 2021

14. MSc. Thesis: MATEO - Molecular Amidoalkylation Theoretical Enantioselectivity Optimization: Software Testing from Chemistry Point of View, MSc. Shan He, Supervisors: Prof. Gonzalez-Diaz H. and Prof. Arrasate S., 2021 (Finished)

Enrollment Institution: UNIV. OF THE BASQUE COUNTRY (EHU), DEPT. ORG. AND INORG. CHEM., FAC. SCI. TECH., MSC. SYNTH. IND. CHEM.

13. MSc. Thesis: CSI.PTML: Complex System Intelligence Perturbation-Theory Machine Learning, Author: MSc. Jon Collados, Supervisors: Prof. Gonzalez-Diaz H., Oct 2021 (Finished)

Enrollment Institution: UNIV. OF THE BASQUE COUNTRY (EHU), MSC. MODEL., MATH. RESEARCH, STAT. AND COMPUT.

12. MSc. Thesis: IFPTML Translational Data Mapping from Preclinical Assays to Trials of Anti-HIV Compounds and AIDS USA Epidemiological Data, Author: MSc. Maider Baltasar, Supervisors: Prof. Gonzalez-Diaz H. and Prof. Arrasate S., 2021 (Finished)

Enrollment Institution: UNIV. OF THE BASQUE COUNTRY (EHU), DEPT. ORG. AND INORG. CHEM., FAC. SCI. TECH., MSC. DRUG DISCOVERY, FAC. OF MEDICINE

2020

11. MSc. Thesis: PTMLIF Model of ChEMBL Preclinical Assays of Vit D Derivatives vs. Single Nucleotide Polymorphism (SNP) data, Author: MSc. Cristina Lanza, Directors: Prof. Gonzalez-Diaz H. and Prof. Arrasate S. 2020, (Finished)

Enrollment Institution: UNIV. OF THE BASQUE COUNTRY (EHU), DEPT. ORG. CHEM. II, FAC. OF MEDICINE, MSC. DRUG DISCOVERY

10. MSc. Thesis: PTMLIF Model of ChEMBL Neurological Diseases Assays vs. ... Interaction Networks in Brain Regions, Author: MSc. B. Fundora. Supervisors: Prof. Gonzalez-Diaz H. and Prof. Arrasate S. 2020, (Finished)

Enrollment Institution: UNIV. OF THE BASQUE COUNTRY (EHU), DEPT. ORG. CHEM. II, FAC. SCI. AND TECHNOL., MSC. SYNTH. AND INDUSTRIAL CHEMISTRY. Funded by: Carolina Foundation

09. MSc. Thesis: New PTML Models for Drug Discovery of Anti-Retrovirus compounds, Author: MSc. Y. Velasquez, Supervisors: Prof. Gonzalez-Diaz H. and Prof. Arrasate S. 2020, (Finished)

Enrollment Institution: UNIV. OF THE BASQUE COUNTRY (EHU), DEPT. ORG. CHEM. II, FAC. SCI. AND TECHNOL., MSC. SYNTH. AND INDUSTRIAL CHEMISTRY

08. MSc. Thesis: PTML Models of Anti-Leshmania Compounds, Author: MSc. Leidi Hernandez, Supervisors: Prof. Gonzalez-Diaz H. and Prof. Arrasate S., 2020, (Finished)

Enrollment Institution: UNIV. OF THE BASQUE COUNTRY (EHU), DEPT. PHARMACOL., FAC. OF MEDICINE, MSC. DRUG DISCOVERY

2019

07. MSc. Thesis: PTML Discovery of Anti-Cancer Compounds. (EU): Eredu Kimioinformatikoak: Minbiziaren Kontrako Konposatuen Diseinua. Author: MSc. Harbil Bediaga, Supervisors: Prof. Gonzalez-Diaz H. and Prof. Arrasate S., 2019, (Finished)

Enrollment Institution: UNIV. OF THE BASQUE COUNTRY (EHU), DEPT. PHARMACOL., FAC. OF MEDICINE, MSC. DRUG DISCOVERY

2018

06. MSc. Thesis: Design of Appl. to Calc. New miRNA Sec. Struct. Descriptors and Prediction of miRNA Expression Using AI Tech., Author: MSc. Omar G. Landaeta, Supervisors: Prof. C.R. Munteanu (UDC) and Prof. H. Gonzalez-Diaz (EHU), 2018 (Finished)

Enrollment Institution: University of Coruña (UDC), Dept. of Computation, M.Sc. on Computing

2016

05. MSc. Thesis: SANN Schedulers for High-Performance Computing of Brain Connectome and Ecosystem Networks, Author: MSc. Nestor Heredia García, Supervisor: Prof. H. Gonzalez-Diaz, 20218 (Finished)

Enrollment Institution: University of The Basque Country (EHU), Dept. of Cell. Biol. and Histology, M.Sc. on Biomedical Engineering

2014

04. MSc. Thesis: Matrix Trace Operators: From Spect. Mom. of Mol. Graphs and Complex Nets. to Perturbations in ..., Author: M.Sc. A. Speck-Planche, Supervisors: Prof. J.M. Ruso (USC) and Prof. H. González-Díaz, 2014 (Finished)

Enrollment Institution: Unversity of Santiago de Compostela (USC), Dept. Appl. Physics, Master on Sci. & Tech. of Colloids and Interfaces (P1161109)

03. MSc. Thesis: Extra-Thermod. Perturb. Theory for Pred. of Drug Targets In Neuropharm..., Author: MSc. M.D. Edgar Lopez, Supervisor: Prof. H. González-Díaz, 2014 (Finished)

University of The Basque Country (EHU), Dept. of Pharmacology, M.Sc. on Pharmacol., Develop., Eval., and Rational Usage of Medicines

02. MSc. Thesis: Phenom. in Mixed Bile Salts/Surf. Syst.: Exp. and Theor. Approach, Author: MSc. José Besada-Porto, Supervisors: Prof. J.M. Ruso (USC) and Prof. H. González-Díaz, 2014 (Finished)

Enrollment Institution: Unversity of Santiago de Compostela (USC), Dept. Appl. Physics, Master on Sci. & Tech. of Colloids and Interfaces (P1161109)

2013

01. MSc. Thesis: QSPR Construct. of Complex Nets. of Self-Assembled Molec. Syst. at Nano. scale, Author: MSc. Marcelina Besada Porto, Supervisors: Prof. J.M. Ruso (USC) and Prof. H. González-Díaz, 2013 (Finished)

Enrollment Institution: Unversity of Santiago de Compostela (USC), Dept. Appl. Physics, Master on Sci. & Tech. of Colloids and Interfaces (P1161109)

2026

DADPhD: DIST. ACAD. DIRECTION FOR PhD STUD. SCOPE: CHEMIF.PTML LAB's Distance/Academic Direction of Local/Visiting Scholars from BSc/MSc to PhD/Post-Doc stages. OVERALL AIM: Training EUNextGen, Young Woman, Latam, and Asia Scholars for More Inclusive Science. BACKGROUND: Umbrella Term Covering our Package of HR Training Activities Including: (a) Online/Hands-on Training Courses, (b) Students Workshops, (c) Abroad/Local Visiting Scholars Research Stays, (d) PhD/MSc/BSc Degree Dissertations. TOPIC: Training/Tutoring on AI/ML Data Analysis, Chemo-Informatics, Publishing, Peer-Reviewing, Bioethics, and Legal Data Protection in Drug Discovery, New Materials Design, Environmental Sciences, and Biomedical Engineering. Modality: Hybrid. COORDINATORS: (i) Prof. H. González-Díaz, IERBASQUE, EHU, ZTF-Biofisika, Leioa. (ii) Prof. S. Arrasate, EHU, Leioa. (iiia) Prof. H. Bediaga, MIK, UMONDRAGON, Bilbao. (iiib) Prof. A. Duardo, UNED, Madrid. NA/EU TUTORS: (iv) Prof B. Rasulev, NDSU, USA, Fargo; (v) Prof. M. Montemore, TULANE, US, New Orleans; (vi) Dr. I. Tetko, HELMHOLTZ (HE), GR, Munich; (vii) Prof. R. Green, CARLETON Univ. (CAU), Canada; (viii) Prof. C. Kaleta, JENA FSUJ, Germany; (ix) Prof. N.D.S. Cordeiro, UPORTO, Portugal; (x) Dr. S.J. Barigye McGILL Univ., Canada. EUSKADI LOCAL TUTORS: (xi) Prof. N. Sotomayor (EHU); (xii) Prof. J. Meana (EHU); (xiii) Prof. E. Onieva (UDEUSTO), Bilbao; (xiv) Prof. A. Pazos (UDC); Coruña. ASIA/LA TUTORS: (xvi) Prof. B. Sheng, SCU, Sichuan, China. (xvii) Prof. P. Gañan UPB, Colombia; (xviii) Prof. Y. Díaz-Castillo, UDLA, Ecuador; NA/EUR PhD DISSERT/STUD. CONGRESS COMM.: PhD Y.P. Riverol, EMBL-EBI UK Cambridge; Prof. M. Sylla CNAM Paris; Prof D. Quesada, NOVA, US, Miami.; Prof. E. Muratov UNC, US, NC, Chapell Hill.; Prof. O. Borroto, LONESTAR, US, TX, Houston; Prof. A. Singh, PATNA Women's College, India; Prof. E. Tenorio, UAEM, Mexico; Prof. B. Mederos, UACJ, México. Prof. M.T. Scotti, UFP, Brazil. Dr. R. Singla, SCU, Sichuan, China. STUDENT ENROLL. PROG.: 1. PhD/MSc. Org. Synth. Chem., EHU, Leioa. 2. PhD/MSc. Info. Comm. Tech., UDC, Coruña. 3. PhD Info. Comm. Tech., UDEUSTO, Bilbao. 4. PhD Info. Eng., EHU, Basque Country, Donostia. 5. PhD/MScPharmacol, EHU, Basque Country, Leioa. 6. PUBLONS-WOS Acad., Clarivate PLC, London. COUNTRY/REG. CODES: Basque Country/Euskal Herria (eu), United States (us), Germany (ge), United Kingdom (uk); China (ch), Malaysia (ml), Spain (es), Catalunya (ca), Galicia (ga), Mex. (mx), Col. (co), Cuba (cu), Ecuador (ec), Chile (cl). STUDENTS DATA (Type, Name, Sponsor, Prog., Supervisors, Tutors, Destiny, Origin): PhD/MD SCHOLARS: 01. PhD J. Ewald (FSUJ,viii,i,eu/ge); 02. PhD. G. Casañola (NDSU,ELAP,1,i,iv,vii,us,ca,eu/cu); 03. PhD. S. He (NDSU,NGEU,1,i,ii,iv,us,eu/ch); 04. PhD. E. Ascencio (NDSU,NGEU,2,ii,iv,x,us,eu/co); 05. PhD. M. Baltasar (TU,HE,NGEU,1,i,ii,v,vi,us,ge/eu); 06. PhD. A. Escudero (TU,NGEU,2,iii,v,ix,x,us/eu); 07. PhD. D. Herrera-Ibatá (UDC,2,i,xiv,us,es,ga/co); 08. PhD. A. López (UDLA,2,i,x,xiv,es,eu/ec); 09. PhD. A. Cabrera (UDLA,2,i,xiv,es,eu/ec); 10. PhD. R. Santana (TU,COLSCI,3,i,v,xi,xii,us,co/es); 11. MD. E. López (EHU,4,i,ii,us,es,eu/cu); 12. PhD. L. Chen (EHU,4,i, xvii,eu/ch); 13. PhD. L. Xue (EHU,4,i,ii,xvii,eu/ch); 14. PhD. L. Kun (EHU,i,ii,xvii,eu/ch); 15. PhD. S. Ren (EHU,iiib,i,ii,xvii,eu/ch); 16. PhD. I. Barbolla (BERC,i,ii,es,eu); 17. PhD. Y. Velasquez (UDLA,1,i,xi,es,eu/ec); 18. PhD. J.A.C. Garit (UV,i,eu/cu); 19. PhD. K. Dieguez (UEA,1,i,ec,cu); 20. PhD. E. Vasquez (UDLA,1,i,ii,xiii,ec); 21. PhD. B.C. Fundora (CAF,SPRI,1,i,ii,viii,cu); 22. PhD. D. Nocedo (CoNACyT,i,ii,mx,cu); 23. PhD. J. Vergara (CoNACyT,i,ii,mx); 24. PhD. L. Gómez (SEM,USC,i,ii,xviii,ga); 25. PhD. V. Tumailli (UEA,2,i,ix,pt,es,eu/ec); 26. PhD. B.O. Tenezaka (UEA,2,iiib,i,pt,es,eu/ec) PUBLONS-WOS SCHOLARS: 27. PhD. S. Kar (JSU Jackson,6,i,xix,xx,uk/us,in). 28. PhD. P. Heidary (TGWU Washington,6,i,xix,xx,uk/us). 29. PhD. L. Yu (TOSU Ohio,6,i,xix,xx,uk/us,ch). 30. PhD. V. Nikolaou (USURREY,6,i,xix,xx,uk). 31. PhD. A. Masek (UTHO,6,i,xix,xx,uk/ml) 32. PhD. A. Amor (UCIII,6,i,xix,xx,uk/sp) 33. PhD. V.Q. Tumailli (UEA,6,i,uk,eu/ec) 34. PhD. B.O. Tenezaka (UEA,6,i,uk,eu/ec) MSc STUDENTS: 35. MSc. C. Lanza (OF,4,i,ii,es); 36. MSc. T. Gorgal (OF,2,i,ii,ga,es); 37. MSc. A. Dominguez (OF,4,i,ii,es); 38. MSc. B. Fundora (CAF,2,ii,xi,cu); 39. MSc. Y. González (OF,1,i,ii,cu); 40. MSc. A. Ibañez (OF,4,i,ii,cu); 41. MSc. N. Lopez (OF,4,i,ii,eu); 42. MSc. L. Hernandez (OF,4,i,ii,cu); 43. MSc. B. Arbonés (OF,4,i,ii,ca,es); 44. MSc. D. Peñuelas (CAF,1,i,ii,viii,co); 45. MSc. R. Corona (CoNACyT, i,ii,mx); 46. MSc. M. Castillo (OF,4,i,ii,es); 47. MSc. R. Cañas (CAF,1,i,ii,viii,co). 48. MSc. V. Quiroz (CAF,1,i,ii,viii,cl). DADPhD STATISTICS: PhD/MSc Students: 38. WoS Publons Scholars: 8, DELFIN BSc Students: >20 (Names no listed), Total Students: >60. **FUNDS RAISED (Sponsors, Years, Funds): EU.SFH Grant (2026-2029) 100000€, CAROLINA.Found Grants (2020-2027) 44800€, NGEU.INVESTIGO Grant (2022-2024) 264000€, EUSKO.JAUR.POD Grant (2026-2027) 42000€, EUSKO.JAUR.PhD Grant (2024-2026) 42000€, BERC.BBF Grant (2019-2029) 95800€, NSF.US.NDSU Grants (2022-2027) 16000€, SPRI.ELKARTEK Grants (2017-2026) 345951€, NSF.US.TULANE Grants (2019-2027) 15000€, MX.CoNACyT Grant (20217-2024) 20000€, TKNIKA Grant (2022-2023) 20032€, IBRO.PERC Grant (2021-2022) 10,000€, COLSCI.COL Grant (2019-2021) 10,000€, UDLA.EC Grants (2016-2017) 30,000€ , ELAP.CARLETON Grant (2016-2017) 6,000€, UV.VISITING Grant (2013-2015) 6,000, OF (Other Funds). TOTAL FUNDS (Approx.): >1,060,000€. **Funds awarded to our group/students by col. groups/entities. Funds cover scholars salary, insurance, living, traveling, and research costs. News: https://www.linkedin.com/company/usedat-dadphd/

CHEMIF.PTML LAB POST-DOCTORAL HR TRAINING: Topic: Cheminformatics Applied to Organic Synthesis, Drug Discovery, Nanotechnology and Biomedical Engineering. Post-Docs: PhD. A. Ruiz-Escudero, PhD. E. Acencio, PhD. M. Baltazar. Number of Post-Docs: 3. Sponsors (Funds): SPEEDYFermHub Research Consortium, ELIKA, Basque Governmet., Eur. Comm. (38,000€), POD Basque Governmet. (42,000€). Total Funds (Approx.): 80,000€ Year: 2026-2027. Place: EHU, Dept. Org. Chem. & Inorg. Chem. Supervisor (PI): Prof. González-Díaz H. and Prof. S. Arrasate.

2025

DEGREE DISSERTATION TUTORING (2024-2025): Student: Naroa Apodaka, Degree Thesis (EN): IFPTML Prediction of Maxi-K Channels targeting compounds. Dissertation in Euskera (EU): IFPTML iragarpena konposatuei Maxi-K kanalen zuzendutako. Deg. Chemistry, UPV/EHU. Supervisors: Prof. S. Arrasate, Prof. H. González-Díaz. (Ikerbasque), UPV/EHU, Dept of Org. & Inorg. Chem., Date: 2024-2025 (Finished).

ACADEMIC-INDUSTRY TUTORING FOR PhD/MSc INTERSHIP STUNDENTS (2022-2026). Topic: Training for Researchers or Interchange Students Working on Industry on AI/ML Algorithms for Chemical, Pharm. Industry, Nanotech., and Biomed. Eng. Tutors: Prof. H. Bediaga., Prof. S. Arrasate, and Prof. H. González-Díaz. Level: PhD/MSc/BSc Students. Companies: (1) USA, NORWEGIAN, NCLH Ltd., Bilbao; (2) LEBT Mental Health, USA, Miami, Startup. (3) IKERDATA S.L. ZITEK EHU Rect. Build.; (4) BIOLAN S.L. Bilbao; (5) ZABALA Innov. Bilbao. Enrollment Programs: (i) EHU PhD Info. Eng.; (ii) EHU PhD Ind. Synth. Chem.; (iii) UDC PhD Info. Commun. Tech.; (iv) EHU MSc. Ind. Synth. Chem.; (v) EHU MSc. Sustainability; (vi) EHU MSc. Pharmacol.; (vii) EHU BSc. Chem.; (vii) UC/UOC MSc. Bioinfo. Students (Level, Year, Company, Program): E. Contreras (PhD.,2024,1,i), E. Barreiro (PhD.,2024,2,iii), D. Peñuela (MSc.,2023,3,iv), E. Ascencio (MSc.,2022,3,v), B. Durand (MSc.,2022,3,v), C. Santolaria (MSc.,2022,3,vi), M. Belii (MSc.,2022,3,vi), B. Arbonés (MSc.,2024,3,iv), B. Bilbao (BSc.,2022,3,vii), BSc. N. Apodaka (BSc.,2024,3,vii), I. Zurutuza (MSc.,2025,3,vi), A. Dominguez (MSc.,2025,3,vi), A. Ibañez (PhD.,2022,4,ii), N. Clemente (MSc.,2026,6,vii), Number of Companies: 5, Total Number of Students: 14.

2024

DEGREE DISSERTATION TUTORING 2024: Student: June Artaraz, Degree Thesis (EN): IFPTML Prediction of Metal-Organic Framework (MOF) vs. Metal Oxide (MO) nanoparticles against colon cancer. Original Thesis in Euskera (EUS): IFPTML Metal-Organic Framework (MOF) eta Metal-Oxido (MO) nanopartikulen koloneko minbiziaren aurka aurreikuspena. Deg. Chemistry, UPV/EHU. Supervisors: Prof. S. Arrasate, Prof. H. González-Díaz. (Ikerbasque), UPV/EHU, Dept of Org. & Inorg. Chem., Date: 2024 (Finished).

2022

DEGREE DISSERTATION TUTORING 2022: Student: Begoña Bilbao, Degree Thesis (EN): IFPTML Prediction of biological activity of nanoparticles against colon cancer using chemoinformative models. Original Thesis in Euskera (EUS): Kolon-Ondesteko Minbiziaren Aurkako Nanopartikulen Aktibitate Biologikoaren Aurreikuspena Eredu Kimioinformatikoak Erabiliz. Deg. Chemistry, UPV/EHU. Supervisors: Prof. S. Arrasate, Prof. H. González-Díaz. (Ikerbasque), UPV/EHU, Dept of Org. & Inorg. Chem., Date: 2022 (Finished).

2021

DEGREE DISSERTATION TUTORING 2021: Student: BSc. Zuriñe Serna. Degree Thesis (EN): Chemoinformatic modeling of transition metal nanoparticle catalysts immobilized on gold and glass development for the synthesis of new drugs. Original Thesis in Euskera (EUS) Urrean eta beiran atxikitutako trantsizio metal nanopartikula katalizatzaileen eredu kimioinformatikoen garapena farmako berrien sintesirako. Deg. Chemistry, UPV/EHU. Supervisors: Prof. S. Arrasate, Prof. H. González-Díaz. (Ikerbasque), UPV/EHU, Dept of Org. & Inorg. Chem., Date: 2021.

DEGREE DISSERTATION TUTORING 2021: Student: BSc. Xabier Lasuen Basterretxea. Degree Thesis: (EN) Development of chemoinformatic models of palladium nanoparticle catalysts for the formation of new C-C bonds for cross-coupling reactions. (EUS) Paladio nanopartikula katalizatzaileen eredu kimioinformatikoen garapena C-C lotura berrien eraketa bermatzen duten gurutzatutako akoplamendu-erreakzioetarako. Deg. Chemistry, UPV/EHU. Supervisors: Prof. S. Arrasate, Prof. H. González-Díaz. (Ikerbasque), UPV/EHU, Dept of Org. & Inorg. Chem., Date: 2021.

DEGREE DISSERTATION TUTORING 2021: Student: BSc. Mikel Calderón Gortazar. (EN) Development of chemoinformatic models of cross-coupling reactions catalyzed by copper nanoparticles that carry out the formation of C-C or C-Heteroatom bonds. Original Thesis in Euskera (EUS): Kobre nanopartikulekin katalizatutako C-C edo C-Heteroatomo loturen formazioa burutzen duten gurutzatutako akoplamendu-erreakzioen eredu kimioinformatikoen garapena. Deg. Chemistry, UPV/EHU. Supervisors: Prof. S. Arrasate, Prof. H. González-Díaz. (Ikerbasque), UPV/EHU, Dept of Org. & Inorg. Chem., Date: 2021.

2020

PUBLONS ACADEMY 2020: Peer Review Training Course. Course. Tutoring: Training PhD/MSc Students in research paper peer review. Students enrolled: 10. Contact hours: 5h/student. Students Level: Lecturer: 3, Postdoc: 3, PhD students: 4. Students Center Country: USA: 3, Ecuador: 2, Spain: 1, UK: 1, Malaysia: 1. Publons Academy web: https://publons.com/community/academy/, Mol2Net-Publons Training web: https://mol2net-06.sciforum.net/#mol2net-publons

DEGREE DISSERTATION TUTORING 2020: Student: Shan He, Degree Thesis: PTML Models for prediction of Anti-Leishmania compounds. Deg. Chemistry, UPV/EHU. Supervisors: Prof. S. Arrasate, Dept of Org. Chem. II, Prof. H. González-Díaz. UPV/EHU, Dept of Org. Chem. II, Date: 2020 (Finished).

POST-DOCTORAL TRAINING: Topic: Cheminformatics Applied to Organic Synthesis and Drug Discovery. Post-Doc: PhD. Barbolla, I., Sponsor: Biskaia Biofisika Fundasioa, Year: 2020. Place: UPV/EHU, Dept. Org. Chem. & Inorg. Chem. Supervisor: González-Díaz, H. Prof.

2019

DEGREE DISSERTATION TUTORING 2019: Student: BSc. Jon Collados, Degree Thesis: User-Friendly Software for PTML-LFER Prediction of Anticancer Compounds. Supervisors: Prof. G. Madariaga, Dept. Appl. Physics, Prof. H. González-Díaz. UPV/EHU, Dept of Org. Chem. II, Date: 2019 (Finished).

DEGREE DISSERTATION TUTORING 2019: Student: BSc. Xabier Jiménez de Aberasturi. Degree Thesis (EN): PTML Prediction of Anticancer Compounds vs. Multiple Target Protein Sequences. Original Thesis in Euskera (EUS): Proteinen sekuentziaren menpeko eredu kimioinformatikoak minibiziaren kontra. Supervisors: Prof. S. Arrasate, Prof. H. González-Díaz. UPV/EHU, Dept of Org. Chem. II, Date: 2019 (Finished).

DEGREE DISSERTATION TUTORING 2019: Student: BSc. Julen Segura Abarrategui. Degree Thesis (EN): Chemoinformatic models based on drug-nanoparticle systems against Alzheimer's and Parkinson's disease. Original Thessis in Euskera (EUS): Alzheimerraren eta parkinsonaren kontrako farmako-nanopartikula sistemetan oinarritutako eredu kimioinformatikoak. Supervisors: Prof. S. Arrasate, Prof. H. González-Díaz. UPV/EHU, Dept of Org. Chem. II, Date: 2019 (Finished).

DEGREE DISSERTATION TUTORING 2019: Student: BSc. Leire Llona Verano. Degree Thesis (EN): Comprehensive chemotherapeutic models for design of active compounds in neurodegenerative diseases. Original Thesis in Euskera (EUS): Endekapenezko gaixotasun neurologikoen kontrako eredu kimioinformatikoak. Supervisors: Prof. S. Arrasate, Prof. H. González-Díaz. UPV/EHU, Dept of Org. Chem. II, Date: 2019 (Finished).

PUBLONS Academy Peer Review Training Course. Course, 2019: Training PhD/MSc Students in research paper peer review. Students enrolled: 10. Contact hours: 5h/student. https://publons.com/community/academy/, My Publons profile: https://publons.com/researcher/306069/humbert-gonzalez-diaz-prof/

UPVEHU PhD/MSc PROGRAM PROF. (2019-2021): Doctorate and Master Programs in Pharmacology, and Master Program in Biomedical Engineering, Faculty of Medicine, University of The Basque Country (UPV/EHU), PhD Coordinator: Prof. M.D. J. Javier Meana, Program Prof. H. Gozález-Díaz, PhD Students Supervised: 5, MSc Students Supervised: 4, Teaching: PhD student training and supervising. Program web: https://www.ehu.eus/en/web/doctoradofarmacologia/aurkezpena

UDEUSTO PhD PROGRAM PROF. (2019-2021): Doctorate Programme in Engineering for the Information Society and Sustainable Development, University of Deusto (UDEUSTO), PhD Coordinator: Prof. E. Onieva, Program Prof. H. Gozález-Díaz, Students Supervised: 1, Teaching: PhD student training and supervising. Program web: https://www.deusto.es/cs/Satellite/deusto/en/masters/studies-masters/engineering-for-the-information-society-and-sustainable-development-/overview-30/info-prog

UDC PhD/MSc PROGRAM PROF. (2019-2021): Doctorate Programme in Information and Communications Technology. PhD Coordinator: Prof. J.A. Dorado De La Calle, MSc Program Computing, Program Prof. Gonzalez-Diaz, H. PhD Students Supervised: 5, PhD Dissertations Finished: 3, MSc Students: 1, Teaching: PhD/MSc students training and supervising. PhD Program web: http://estudos.udc.es/en/study/start/5032V01

UPVEHU PhD/MSc PROGRAM PROF. (2019-2021): Doctorate and Master Programs in Synthetic and Industrial Chemistry, Faculty of Science and Technology, University of The Basque Country (UPV/EHU), PhD Coordinator: Prof. Esther Lete, MSc Coordinator: Prof. N. Sotomayor, Program Prof. H. González-Díaz, PhD Students Supervised: 4, PhD Thesis Finished: 1, MSc Students Supervised: 3, Teaching: PhD students supervising. Program web: https://www.ehu.eus/en/web/doctoradoquimicasinteticaindustrial/aurkezpena

2018

USEDAT-2018: USA-Europe Data Analysis Training Summer School. Course: Perturbation-Theory Machine Learning in Medicinal Chemistry, Biotechnology, Neurosciences, and Nanotechnology. Type of Course: Summer Internship. Sponsor Agencies: COLCIENCIAS Colombia, SENECYT Ecuador, CONACYT, FCE, DELFIN Program, Mexico. Students Enrolled: 15, Students Nationality: Mexico, Duration: 2018-Jun-15 to 2018-Jul-30, Contact Hours: 30h, Approx. Workload (Credits): 3 ECTS. Place: UPV/EHU, Dept. Org. Chem. II. , Leioa, Biscay, Spain. Lecturers: Prof. S. Arrasate and Prof. H. González-Díaz

POST-DOCTORAL TRAINING: Topic: Cheminformatics Applied to Organic Synthesis and Drug Discovery. Post-Doc: PhD. Llorente F.J., Sponsor: Basque Government, Grant: IT1045-16, Duration: Oct-Dec (3 Months), Year: 2018. Place: UPV/EHU, Dept. Org. Chem II. Supervisor: González-Díaz, H. Prof.

PhD ABROAD INTERNSHIP TRAINING: Topic: Cheminformatics Applied to Natural Products Research and Drug Discovery. Trainee: M.Sc. D. Nocedo-Mena. Place: UPV/EHU, Dept. Org. Chem II. Professor: González-Díaz, H., Sponsor Agencies: CONACYT, México, Duration Expected: Sept-2018 to Feb-2019 (5 Months), Year: 2018-2019.

DEGREE DISSERTATION TUTORING: Student: BSc. Harbil Bediaga. Degree Thesis (EN): PTML Models for Discovery of Anti-Cancer Compounds. Original Thesis in Eueskera (EUS): Eredu kimioinformatikoak: minbiziaren kontrako konposatuen diseinua. Supervisors: Prof. S. Arrasate, Prof. H. González-Díaz. UPV/EHU, Dept of Org. Chem. II, Date: 2018.

2017

USEDAT-2017: USA-Europe Data Analysis Training Summer School. Course: Perturbation-Theory Machine Learning in Medicinal Chemistry, Biomedical Engineering, and Nanotechnology. Type of Course: Summer Internship. Sponsor Agencies: CONACYT, FCE, DELFIN Program, Mexico. Students Enrolled: 5, Students Nationality: Mexico, Duration: 2017-Jun-15 to 2017-Jul-30, Contact Hours: 30h, Approx. Workload (Credits): 3 ECTS. Place: UPV/EHU, Dept. Org. Chem. II. , Leioa, Biscay, Spain. Lecturers: Prof. S. Arrasate and Prof. H. González-Díaz

PROF. PhD PROGRAM: Doctoral Programme in Materials Science, Faculty of Physics, University of Santiago de Compostela (USC), RUCT Code: 5600484. Research Line: Study of nanostructured materials through theoretical models and computer simulation techniques. Research Line Professors: D. Baldomir Fernandez, F.J. Castro Paredes, L.J. Gallego Del Hoyo, M.M. Gonzalez Alemany, H. Gonzalez Diaz, V. Pardo Castro, C. Rey Losada, A. Vega Hierro. Teaching: Supervision of PhD Students. PhD Coordinator: Prof. M.D. J. Javier Meana, Program web: http://www.usc.es/doutoramentos/en/phds/science/materials-science

2016

DEGREE DISSERTATION TUTORING: QSRR Prediction of Parham reactions yield taking into consideration different reaction conditions. Student: Lic. Lorena Simon, Supervisors: Prof. N. Sotomayor, Prof. H. González-Díaz, UPV/EHU, Dept of Org. Chem. II, 2016-Feb-01 to 2016-Jul-10.

USC-UVIGO PHD PROG. PROF. (2005-2017): Doctoral Program in Chemical Science and Technology. PhD Professor: H. Gonzalez Diaz, PhD Students Supervised (Dissertations Finished): 5, Teaching: PhD students training and supervising. Dept. Direcor: Prof. R.J. Estévez Cabanas, Program web: http://www.usc.es/doutoramentos/en/phds/science/chemical-science-and-technology

2015

Course: Multi-Scale Models for Complex Bio-Molecular Systems. Program: MSc in Sustainable Chemistry Level/Code: Official Interuniversitary Program, 60 credits, code 2190. Center: University Institute for Molecular Science (ICMOL), University of Valencia (UV). Program Coordinator: Prof. J. Pérez-Prieto Course Coordinator: Prof. J Gálvez and Prof. R García-Domenech Place/Duration: Department of Physical Chemistry, Faculty of Pharmacy, Valencia, Burjassot. 2015/02/25-2015/02/27,(6h).

DEGREE DISSERTATION TUTORING: New Predictive Models for Chemical Reactivity. Aplications to Mizoroki-Heck Enantioselective Cascade Reaction. Final Degree Project. Student: Lic. Cristina Blazquez Barbadillo. UPV/EHU, Dept of Org. Chem. II, 2015-Feb-01 to 2015-Jul-10.

UPVEHU PHD/MSC PROG. PROF. (2015-2018): Doctorate and Master Programs in Synthetic and Industrial Chemistry, Faculty of Science and Technology, University of The Basque Country (UPV/EHU), PhD Coordinator: Prof. Esther Lete, MSc Coordinator: Prof. N. Sotomayor, Program Prof. H. Gozález-Díaz, PhD Students Supervised: 8, MSc Students Supervised: 2, Teaching: PhD students supervising. Program web: https://www.ehu.eus/en/web/doctoradoquimicasinteticaindustrial/aurkezpena

2014

USC PHD/MSC PROG. PROF. (2014-2016): Doctorate Programme in Materials Science (RUCT Code: 5600484), Research Line: Study of nanostructured materials through theoretical models and computer simulation techniques. PhD Program Coord.: Prof. J.M. Ruso, MSc Program: Sci. & Tech. of Colloids and Interfaces (P1161109), Faculty of Physics, University of Santiago de Compostela (USC). PhD/MSc Professor: H. Gonzalez Diaz, PhD Students Supervised: 3, Dissertations Finished: 2, MSc Students: 3, Teaching: PhD students training and supervising. PhD Coordinator: Prof. M.D. J. Javier Meana, Program web: http://www.usc.es/doutoramentos/en/phds/science/materials-science

2013

TITLE: From Theoretical Chemistry to Complex Networks: A Trek to Organic Chemistry, Bioinformatics, Metabolomics, Neuroinformatics, Epidemiology, Social Networks, and back TYPE: Conference PLACE: PARANINFO ZTF, UPV/EHU, Leioa DATE: Oct/16/2013

UDC PhD/MSc PROGRAM PROF. (2013-2019): Doctorate Programme in Information and Communications Technology. PhD Coordinator: Prof. J.A. Dorado De La Calle, MSc Program Computing, Program Prof. Gonzalez-Diaz, H. PhD Students Supervised: 11, PhD Dissertations Finished: 5, MSc Students: 2, Teaching: PhD/MSc students training and supervising. PhD Program web: http://estudos.udc.es/en/study/start/5032V01

2026

PRINCIPAL INVESTIGATOR (PI): (1) PI CHEMIF.PTML LAB (Since 2022): Group Leader, Multi-Center Research Group of Univ. of Basque Country (EHU), Spanish National Research Council (CSIC), BIOFISIKA Institute, Biophysics Biscay Foundation (BBF). (2) PI OMS/MCOC EHU Groups (Since 2013): PI Chemoinformatics Line. Projects/Sponsors: (i) SpeedyFermHub, Panelfit, EHU-IKERDATA NextGenEU Funds, European Commission, (ii) BERC, IKUR, SPRI ELKARTEK Programs, Basque Govern., (iii) MINCIN, Min. of Sci. and Innov., Spain, etc. Collab./Project Partners: NDSU, US Univ.; TULANE, US Univ.; HELMHOLTZ Munich Inst.; FAES FARMA Company; PETRONOR-REPSOL Company; TECNALIA Center; BIOCRUCES and BIODONOSTI Health Inst., BCMAT Center, IKERDATA Company, etc. EHU OMS Group Web: https://www.ehu.eus/en/web/oms MCOC EHU Group Web: https://www.ehu.eus/en/web/metal-catalysis-and-organocatalysis/ CHEMIF.PTML Group Web: https://www.biofisika.org/en/research/chemptml CHEMIF.PTML Linkedin: https://www.linkedin.com/company/chemptml/,

SPAIN AMR-CSIC NETWORK EXCUTIVE COMMITEE, AI & COMPUT. BIOL. COORD. (Since 2025): CSIC Spain Antimicrobials Resistance (AMR) Research Network. Host Institution: Spanish National Research Council (CSIC). Executive Committee Coordinators: A. Marina (IBV), A.d.T. Reoyo (IBV). Executive Committee: P García (IPLA), J.A. Hermoso (IQFR); D.Lopez (CNB), J Garmendia (IdAB), J (IRNASE), M.R. García (IIM), V. Pavone@csic.es (IPP), A Gonzalez (IQM), H. González-Diaz (BIOFISIKA, Bilbao, AI and Comput. Biol. Coord.). Mission: Promoting Research on Antimicrobial Resistance, Molecular Basis, Epidemiology, Social Impact, New Antimicrobial Drugs Discovery, and New Treatments Validation with Experimental Techniques and AI Algorithms, etc. Sponsor: Ministry of Science, Innovation and Universities (MICINN), Ref. xxxxx, 200000 eur.

EUROPEAN COMMISSION CONSORTIUM PRINCIPAL INVESTIGATOR (PI): SPEEDYFermHub Research Consortium. Call: FUTUREFOODS, European Partnership for a Sustainable Future of Food Systems. Funders: European Commission, ELIKA, Basque Government. Coordinator: Prof. F. Biasioli (Coord,FMACH, Italy), EHU PI (WP6 Lead): Prof Gonzalez-Diaz H., BIOFISIKA PI: Prof. I. Ubarretxena. EHU/BIOFISIKA Contribution: Development of FOODIF.PTML Platform, an AI-Based Tool for Pre-Screening of Food Matrices, Fermenting Microorganisms, and Organic Chemical Additives in Sustainable Food Development. Consortium Countries: 8, Number of Partners: 11, Ref. Futurefoods.id.215, Total Funds: 2,345,790.00 eur, EHU Funds: 100,000.00 eur. Call ink: https://www.futurefoodspartnership.eu/, Project link: https://sites.google.com/fmach.it/speedyfermhub

UDC PhD DISSERTATION COMMISSION (Pro Bono Service): Thesis Title: Development of a Bioinformatics Platform to Study Biologically Important Interactions with Artificial Intelligence Techniques. Author: K.B. Jimenes. Dir.: Prof. C.R. Munteanu (UDC), Prof E. Tejera (UDLA). Tutor: Prof. A.C. Pazos (UDC), External Expert: Prof. H. González-Díaz (EHU), PhD Dissert. UDC, 2026.

EHU DEGREE DISSERTATION COMMISSION (Pro Bono Service). Dissertation Committee for Degree in Chemistry. Role: Comm. Sec., Function: Evaluation of Deg. Dissertations. Institution: Faculty of Science and Technology, EHU, Campus Bizkaia. Members: Pdent. Prof. J.M Gutierrez-Zorrilla Dept. Organic and Inorganic Chemistry, Memb. Prof. J. Bañuelos, Sec. Prof. H. González-Díaz. DATE: 2026-Jul-05 to 2026-Jul-07.

RESEARCHERS RECRUITMENT COMMISSIONS (2025-2026): Role: Commission Member, Department: Organic and Inorganic Chemistry, University: University of Basque Country (EHU), Job Vacancy Positions: Organic Chemistry Researcher, Number of Commissions: 3, Number of Positions: 3. Position/Project (1): Computational Models for Prediction of Chemical Reactivity, Biological Activity and Toxicity. Project: PES24/46, Position Code: 466/25, Position Type: Researcher. Date: 2025, Sept. Position/Project (2): Transition-metal-catalyzed C–H activation reactions. Project: KK-2026/00028, Position Code: 268/26, Position Type: Researcher, Date: 2026, Sept. Position/Project (3): FOODIF.PTML Models. Project: INT-NOCORE-2504, Code: 205/26, Position: Researcher. Date: 2026, Jul.

2025

IKERDATA S.L. CONSULTING PRINCIPAL INVESTIGATOR (PI) & COMPANY FOUNDER (2021-2025): Company: IKERDATA S.L., VAT No.: B16731879, PIC No.: 885528036, ZITEK, EHU, University Startup. Co-Founder Partner: Prof. H. González-Díaz, EHU PI Consultant. Engagement: PI Consulting for Research Projects, PhD/MSc Students Supervision. Liability: Non-Binding Strategic Consulting in Line with Civil Servant Regulations. PD: For Binding Decision Contact CEO at info@ikerdata.com. Company Linkedin: https://www.linkedin.com/company/ikerdata/

EUROPEAN COMMISSION CONSULTANT (Pro Bono Service). Agency: European Research Council (ERC). Call: ERC-2025-STG, ERC Starting Grants. Modality: Pro Bono Expert. Service: Grants Reviewer. Activities: Writing Individual Evaluation Reports (IERs). Appointment: Research Executive Agency (REA). Date Expected: 2025/Mar/04 - 2025/Apr/07. Agency link: http://erc.europa.eu

KEAN USA, ASSOC. PROF. PROMOTION COMMITTEE (Pro Bono Service): Committee: Associate Prof. of Chemistry Promotion Assessment. External Evaluator: González-Díaz, H. IKERBASQUE, Prof., Place: Kean University, Union, New Jersey, USA. Appointed by: Ph.D. Dr. D. Birdsell, Provost & Senior Vice President for Academic Affairs. Date: 2025-Apr-21 to 2025-Jun-01. Email: vpaa@kean.edu, Institution link: https://www.kean.edu/,

SYNERGY CONSULTANT (Contract). Agency: Directorate General for Research and Technological Innovation, Madrid. Call: SYG-2024/SAL-GL, Projects with Potential for European Commission Synergy Grants. Modality: Online Expert, Service: Grants Reviewer. Activities: Writing Individual Evaluation Reports (IERs). Date: 2025/May/20 - 2025/May/26. Agency link: https://sede.comunidad.madrid/ayudas-becas-subvenciones/ayudas-proyectos-sinergicos-id

EU COMMISSION CONSULTANT (Contract). Program: Marie Sklodowska-Curie Actions (MSCA). Call: HORIZON-MSCA-2025-PF Postdoctoral Fellowships (PFs) Grants. Service: Evaluator. Appointment: MSCA Direct appointment. Funded by: European Commission (EC), HorizonEU. Contract: Research Executive Agency (REA), nº EX2013D134574. Contract Status: Signed. Date Expected: 06/10/2025 to 08/01/2026. Program link: https://marie-sklodowska-curie-actions.ec.europa.eu/

TECNUM PhD DISSERTATION COMMISSION (Pro Bono Service): Thesis Title: Application of Explainable Artificial Intelligence to Precision Oncology. Author: Dr. Katyna Sada Del Real. Thesis Supervisors: Prof. A.R. Diaz-Cordovés, Department: Biomedical Engineering and Science, TECNUM School of Engineering, University of Navarre, San Sebastian-Donosti, Basque Country, Spain. Commission Members: Prof M.Z. Bober, UK, Univ. of Surrey (Commission President), Prof. H. González Diaz, EHU-Ikerbasque (Commission Vocal), Dr. I. Ochoa-Alvarez PhD. U. Standford, Prof. U. Navarre (Commission Secretary)., Date: 2025-Sept-27

SPEEDYFERMHUB COORDINATOR AI/ML WP (Approved, Phase I): AI/ML WP Coord.: Prof Gonzalez-Diaz H., EHU Team: Prof. I. Ubarretxena, Prof. S. Arrasate. Project: SpeedyFermHub: Knowledge Hub for Speedy Characterisation, Pptimisation and Scale-up of FERMented, Plant-based New Foods Improving Resilience of European Food Systems. EU FutureFoodS Call, European Commission, Elika Fundazioa. Project Coord.: Prof. F. Biasioli, FMACH, Italy. Total Funds: 2 345 790 eur. Agency link: https://www.futurefoodspartnership.eu/

2024

USC PhD DISSERTATION COMMISSION (President): Thesis Title: Discovery and optimization of new antitumoral agents using multicomponent reactions. Author: PhD. Carlos Carbajales Pérez. Thesis Supervisors: Prof. Alberto J. Coelho Cotón and Prof. Eddy Sotelo Pérez, Department: Organic Chemistry, Faculty of Pharmacy, University of Santiago de Compostela (USC), Spain. Commission Secretary: Prof. Marta Teijeiras (UVIGO), Vocal: PhD. María Majellaro (CELTARYS S.L.), President: Prof. Gonzalez-Diaz H. (UPV/EHU Ikerbasque), Date Expexted: 2024-Jan-09

TOP JCR Q1 JOURNAL REVIEWER (2020-2025): (1) NATURE REVIEW METHODS PRIMERS, ISSN 2662-8449, IF = 39.8, Review Year: 2024, Papers Reviewed: 1. (2) NATURE BIOMED. ENG., ISSN: 2157-846X, IF = 28.1, Review Year: 2024, Papers Reviewed: 1. (3) NATURE PROTOCOLS, ISSN 1754-2189, IF = 14.8, Review Year: 2024, Papers Reviewed: 1. (4) ADVANCED SCI., ISSN: 2198-3844, IF = 15.1, Review Years: 2024, Papers Reviewed: 1. (5) SMALL, ISSN: 1613-6810, IF = 13.3, Review Years: 2022, 2023, Papers Reviewed: 2. (6) J MED. CHEM., ISSN: 1520-4804, IF = 7.3, Review Year: 2021, Papers Reviewed: 2.See Details: https://orcid.org/0000-0002-9392-2797

SPAIN RER-CSIC NETWORK EXCUTIVE COMMITEE, AI COORD. (2024-2025): CSIC Spain Rare Diseases Research (RER-CSIC) Network. Host Institution: Spanish National Research Council (CSIC). Executive Committee. Coordinators: P.L. Larrrubia (IIB, RER-CSIC Dir.), V. Ruíz (IIBM), L. Botella (CIB), L. Montoliu (CNB), B. Pérez (CBMSO), P. Sanz (IBV), D. Barberá (INGENIO, Valencia), H. González-Diaz (BIOFISIKA, Bilbao, AI Coord., Until 2025-Jan-27). Member Groups: >80 Across Spain. Mission: Promoting Research on Rare Diseases Basis, Treatments, and Social Impact with Molecular Biology, Biotech., and AI Algorithms, etc. Sponsor: Ministry of Science, Innovation and Universities (MICINN), Ref. 202420e019, 125500 Eur.

2023

KU LEUVEN CONSULTANT (Pro Bono Service): Project Reviewer. Call: KU Leuven Grants. Funding Agency: Research Council of University of Leuven (KU Leuven), Belgium. Appointment: Prof. J. Cools, KU Leuven Research Council Chair, On-behalf Invitation by KU Leuven Research Coordination Office. Project Code: C14/23/136, Topic: Medicinal Chemistry, Date Expected: 2023-Feb-01 to 2023-Mar-01. Agency link: https://www.kuleuven.be/english/research/support

TECNUM PhD DISSERTATION COMMISSION (Pro Bono Service): Thesis Title: Interpretable Precision Medicine for Acute Myeloid Leukemia. Author: Dr. Marian Gimeno Combarro, TECNUM Student. Thesis Supervisors: Prof. A.R. Díaz-Cordovés and F. Carazo-Melo, Department: Biomedical Engineering and Science, TECNUM School of Engineering, University of Navarre, San Sebastian-Donosti, Basque Country, Spain. Commission Members: Prof. F. Planes, TECNUM (Commission President), Prof. E. San José Eneris, CIMA, Univ. of Navarre (Commission Secretary), Dr. A. Aramburu, CAF I+D, and Prof. Gonzalez-Diaz H. IKERBASQUE, UPVEHU (Commission vocals), Date: 2023-March-03

MOL2NET CONFERENCE SERIES FOUNDER CHAIRMAN (2015-2023): Conference on Molecular, Biomedical, Computational & Network Science and Engineering, ISSN: 2624-5078, SciForum, Basel, Switzerland, 9th ed. Chairperson: Prof. H. Gonzalez-Diaz, Ikerbasque, EHU, Dept. Org. Chem. & Inorg. Chemistry. Conference with >10 USA-Europe inter-university congresses and workshops running in 2023. Honor committee: Prof. F. Cossio, EHU, IKERBASQUE; Prof. F. Dumas, CNRS, UPS, FR; Prof. B. Rasulev, NDSU, USA; Prof. J. Jimenez-Barbero, CICBiogune; CIO Dr. T. Suarez, FAES FARMA; Prof. I. Lynch UB, UK; Prof. A. Sobrido, QMUL, UK; Prof. E. Muratov, UNC, USA; . . . etc. See link: https://mol2net-09.sciforum.net/

RESEARCHERS RECRUITMENT COMMISSIONS (Pro Bono Service): Role: Commission Member, Department: Organic and Inorganic Chemistry, University: University of Basque Country UPV/EHU, Job Vacancy Positions: Organic Chemistry Researcher, Number of Commissions: 3, Number of Positions: 3. Position/Project 1: AIMOFGIFT: Artificial Intelligence (AI) Guided Platform for Experimental Synthesis and Preclinical Assays. Position: Post-Doc Researcher, Position Code: INDDC3L4/D00344/3, Date: April, 2023. Position/Project 2: Development of new catalytic systems to carry out relevant synthetic transformations. Position: Researcher, Position Code: INDNC3L4/D00344/4, Date: June, 2023. Position/Project 3: CH-Activation Reactions catalyzed by transition metals with applications in organic synthesis. Position: Pre-Doc Researcher. Position Code: PIFG23/33, Date: Nov, 2023

MSCA-AGAUR CONSULTANT (Contract). Agency: Agency for Management of University and Research Grants (AGAUR), Barcelona, Catalunya. Service: Grants Reviewer. Program: Beatriu de Pinós (BP), 2022. Co-Funded by: European Commission (EC) H2020, Marie Sklodowska-Curie (MSCA), COFUND (Contract nº 801370). Date: 2023/May/10 - 2023/May/24, Agency link: https://agaur.gencat.cat/ca/lagaur/

EUROPEAN COMMISSION CONSULTAT (Contract). Agency: Health and Digital Executive Agency (HaDEA). Call: HORIZON-HLTH-2024-TOOL-05-06-two-stage: Innovative non-animal human-based tools and strategies for biomedical research. Modality: Expert Contract. Service: Grants Reviewer. Activities: Writing Individual Evaluation Reports (IERs), Participating in Briefing, Consensus, and Scoring Meetings, Approval of Consensus Report (CRs). Number of Projects Reviewed: 11. Appointment: HaDEA agency appoinment. Funded by: European Commission (EC), HorizonEU. Contract: Research Executive Agency (REA), nº EX2013D134574-102. Date Expected: 2023/Oct/14 - 2023/Dec/08. Agency link: https://hadea.ec.europa.eu

2022

CTMC JCR JOURNAL EDITOR (2008-2022): Roles: Europe Editor, Co-Editor in Chief, Guest Editor, Series Editor. Series: New Experimental and Computational Tools for Drug Discovery (NEXTDD). Journal: Curr Top Med Chem (CTMC), ISSN: 1873-5294, Impact Factor = 3.374. Issues Edited: 14, Editorials: (14) González-Díaz H. Curr Top Med Chem. 2021; 21(9): 789, nextdd part xii. (13) González-Díaz H. Curr Top Med Chem. 2021; 21(7): 597-598, nextdd part xi. (12) Montemore MM (TULANE, USA), Santana R (INTELLI.SENSE.IO, UK), Fall Y. (UVIGO, SP), González-Díaz H. Curr Top Med Chem. 2020; 20(25): 2279-2280, nextdd part x. (11) Gómez G, Fall Y, González-Díaz H. Curr Top Med Chem. 2020; 20(9): 711-712, nextdd part ix. (10) Scotti MT (UFPB, BR), Muratov E (NCU, USA), González-Díaz H. Curr Top Med Chem. 2020; 20(4): 277-279, nextdd part viii. (09) Scotti MT (UFPB, BR), Muratov E (NCU, USA), González-Díaz H. Curr Top Med Chem. 2019; 19(11): 898-899, nextdd part vii. (08) Monteagudo MC (UMIAMI, USA), González-Díaz H. Curr Top Med Chem. 2018; 18(27): 2325-2326, nextdd part vi. (07) Arrasate S, Duardo-Sánchez A, De Miguel Beriain I, Casabona CR, González-Díaz H. Curr Top Med Chem. 2018; 18(25): 2141-2142, nextdd part v. (06) Fiandaca MS (UC, IRVINE, USA), Gonzalez-Dominguez R (UH, SP), Gonzalez-Diaz H. Curr Top Med Chem. 2018; 18(11): 881-882, nextdd part iv. (05) Sylla M (CNAM, FR), Dumas F (CNRS, FR), Gonzalez-Diaz H (EHU). Curr Top Med Chem. 2017; 17(26): 2901-2902, nextdd part ii. (04) Garcia-Fuentes M, Gonzalez-Díaz H, Csaba N. Curr Top Med Chem. 2014;14(9):1095-6. (03) González-Díaz H. Curr Top Med Chem. 2013; 13(14):1619-21. (02) Gonzalez-Diaz H. Curr Top Med Chem. 2012; 12(8): 799-801, nextdd part i. (01) González-Díaz H. Curr Top Med Chem. 2008; 8(18): 1554.

TECNUM PhD DISSERTATION COMMISSION (Pro Bono Service): Thesis Title: Study of the causes of congenital disease through bioinformatics and chemoinformatics approaches. Author: Dr. Xabier Cendoya Garmendia, Researcher at Johnson & Johnson, Janssen, Beerse, Belgium, Thesis Supervisors: Prof. F.J. Planes, Department: Biomedical Engineering and Science, TECNUM School of Engineering, University of Navarre, San Sebastian-Donosti, Basque Country, Spain and Dr. Oscar Millet, Department: Precision Medicine and Metabolism Lab, CICBioGune, Bizkaia, Basque Country, Spain. Commission Members: Prof. A. Rubio, TECNUM (Commission President), Prof. I. Apalaoza, TECNUM (Commission Secretary), Dr. A. Winer, BIOBIDE; Prof. C. Quevedo-Souvriet, Univ. of Alcalá, and Prof. Gonzalez-Diaz H. IKERBASQUE, EHU (Commission vocals), Date: 2022-Jun-17

EHU-OTRI CONSULTING CONTRACTS (Pro Bono Service): Service: University-Company consulting. Contract Codes: 2022.0770, 2022.0771. Topic: Consulting for Startups on AI and Chemoinformatics for Drug Discovery, New Materials Design, and Young Researchers training. Type: Scientific Consulting. Details: Contracts of EHU Senior Consultant for Technological Companies. Contract Management: Office of Transference of Research and Innovation (OTRI), EHU. Senior Consultants: Prof. González-Díaz, H.; Prof. Arrasate, S. Sponsors: SPRI, BEAZ Startup grants. Duration: 3 months. Funds destination: Research group fungible costs. Total amount: 10984.62 Eur.

2021

ANR FRANCE CONSULTING CONTRACT (Project Reviewer): Service: Research Project Reviewer. Agency: French National Research Agency (ANR), Call: Generic call. Appointment: CE45 - Mathématiques et sciences du numérique pour la biologie et la santé, committee appoinment. Topic: Artificial Intelligence, Metabolic Networks. Date: 2021-Apr-12 to 2021-Jun-01, Agency link: http://www.agence-nationale-recherche.fr/

MEMBER RECRUITMENT COMMISSION (Pro Bono Service): Role: Commission Deputy Member, Job Vacancy Position: Organic Chemistry Researcher, Department: Organic and Inorganic Chemistry, University of Basque Country EHU, Position Code: INVEC3L4/D00344/11, Date: April, 2021

UPV/EHU PhD DISSERTATION COMMISSION (Pro Bono Service). Dissertation Committee for Degree in Chemistry. Role: Member of committee. Function: Evaluation of Deg. Dissertations. Institution: Faculty of Science and Technology, UPV/EHU, Campus Bizkaia. Members: Pdent. Prof. J.M Gutierrez-Zorrilla Dept. Organic and Inorganic Chemistry, Sec. Prof. A. Prieto Dept. Analytical Chemistry, Prof. H. González-Díaz. DATE: 2020-Jul-08 to 2020-Jul-10.

NDSU USA, ASSOC. PROF. PROMOTION COMMITTEE (Pro Bono Service): Committee: Associate Prof. of Chemistry Promotion Assessment. External Advisory Expert: Gonzalez-Diaz H. IKERBASQUE Prof., Institution: Department of Coatings and Polymeric Materials, North Dakota State University, Fargo, ND 58102, USA. Date: 2021-Sept-04 to 2021-Oct-12, Appointed by: Prof. Dr. Chair James A. Meier American Chemical Society Fellow. Email: email: dean.webster@ndsu.edu, Institution Link: https://www.ndsu.edu/cpm/

USC PhD DISSERTATION COMMISSION (President): Thesis Title: Theoretical-experimental study on protein-ligand interactions based on thermodynamics methods, molecular docking and perturbation models. Author: Dr. Michel González-Durruthy, Thesis Supervisor: Prof. J.M. Ruso, Department: Applied Physics, University of Santiago de Compostela (USC), Galicia, Spain. Commission Members: Prof. Messina P.V. , UNIQUISUR (Commission vocal), Dr. Ferreiro D., UDC (Commission Secretary), Prof. Gonzalez-Diaz H. IKERBASQUE, UPVEHU (Commission President), Date: 2021-Nov-24

PhD DISSERTATION COMMISSION: Thesis Title: Modulating the conformational plasticity of Tetraspanin CD81 by ligand binders and its implications for cellular and viral processes. Author: Msc. C. Risueño, Supervisors: Prof. N. Abrecsia IKERBASQUE, BioMagune, Prof. I. Colussa, IKERBASQUE, BioMagune, Tutor: Prof. A Alonso BIOFISIKA, UVEHU, Department: Biochemistry and Molecular Biology (UPVEHU), Leioa, Basque Country, Spain. Commission Members: Prof. SPDP Gallart CIBER (Commission vocal), Dr. Orozco Ruiz M., UB, Barcelona (Commission President), Prof. Gonzalez-Diaz H. IKERBASQUE, UPVEHU (Commission Secretary), Secretary Prof. Role: responsible of logistic coordination and official documentation previous, during, and posterior to dissertation. Date: 2021-Nov-19 to 2021-Dec-01

ECSOC-25 CONFERENCE SESSION CHAIRMAN: The 25th International E-Conference on Synthetic Organic Chemistry, https://ecsoc-25.sciforum.net/, Chairman: J.A. Seijas, USC, Sec: M.P. Vasquez-Tato, USC; Committee: R. Dembinski, Oakland Univ., USA; W. Stadlbauer, Karl-Franzens Universität, Austria; V. Thiéry, Univ. La Rochelle, France; R. Varma, EPA, USA, ... Session: Computational Chemistry, Session Chairman: Prof. H. González-Díaz, https://ecsoc-25.sciforum.net/#custom2141

2020

COORDINATOR TRAINING PROGRAM: USEDAT-06: USA-Europe Data Analysis Training Program joins various PhD/MSc programs, Summer schools, Data bootcamps, and workshops in USA and Europe. Coordinator: Prof. H. González-Díaz, UPV/EHU. Annual Editions: 2015-2020. Collaborators: (1) UPV/EHU, Profs. H. Gonzalez-Diaz and S. Arrasate, Basque Country, Spain. (2) Prof. B. Rasulev, NDSU, USA; (3) Prof. D. Quesada, MDC, Miami, USA; (4) Dr. Y. Pérez-Riverol, EMBL-EBI, Cambridge, UK; (5) Prof. E. Muratov, UNC, USA; (6) Prof. A. Pazos, UDC, Spain; (7) Prof. T Fletcher, MDC, USA; (8) Prof. J.R. Green, UCARLETON, Canada; (9) Prof. M.M. Montemore UTULANE, New Orleans, USA. *Sponsors: IKERBASQUE, Basque Foundation for Science, PANELFIT H2020 Europe Commision Project, UDLA Quito and SENECYT Ecuador. * Sponsors of schools, workshops, special issues, profs and/or students. USEDAT Program workshop page: https://mol2net-06.sciforum.net/usedat-06, Researchgate: https://www.researchgate.net/project/USEDAT-USA-EU-Data-Analysis-Training-Prog

EDITOR OF JCR JOURNAL. Special Issue: Big Data Analysis in Biomolecular Research, Bioinformatics, and Systems Biology with Complex Networks and Multi-Label Machine Learning Models. Journal: Biomolecules (ISSN 2218-273X). JCR IF = 4.694. (MOL2NET Conference Assoc. Issues), Editor: Prof. Humbert Gonzalez-Diaz, IKERBASQUE Prof., Dept of Organic Chemistry II, University of the Basque Country (UPV/EHU), Bilbao, Biscay, Basque Country, Spain. https://www.mdpi.com/journal/biomolecules/special_issues/big_data_analysis_biomolecular

EEA CONSULTING CONTRACT (Project Reviewer): Service: Research Project Reviewer. Agency: EEA Iceland, Liechtestein, Norway Grants and Romanian Executive Agency for Research Funding (UEFISCDI). Call: EAA Norway Grants Call for Collaborative Research Projects 2019, Norwegian Financial Mechanism 2014 -2021. Appointment: Prof. Eng. Adrian Curaj, PhD, UEFISCDI General Director. Date: 2020-Feb-04 to 2020-Apr-27, Agency links: https://eeagrants.org/, www.uefiscdi.gov.ro

EDITOR OF JCR JOURNAL. Journal: Computational and Structural Biotechnology Journal, Elsevier, ISSN: 2001-0370, Impact Factor 2019 = 6.018, Date: 2015-2020, Editorial Board link: https://www.journals.elsevier.com/computational-and-structural-biotechnology-journal/editorial-board

DISSERTATION COMMITTEE, CHEMISTRY. Dissertation Committee for Degree in Chemistry. Role: Member of committee. Function: Evaluation of Deg. Dissertations. Institution: Faculty of Science and Technology, UPV/EHU, Campus Bizkaia. Members: Pdent. Prof. G. Barandika Dept. Inorganic Chemistry, Sec. Prof. F. Benito Dept. Analytical Chemistry, Prof. H. González-Díaz. DATE: 2020-Jul-09 to 2020-Jul-10.

INDUSTRY-UNIVERSITY PROJECT MANAGER: Project: Integrated Platform for The Discovery of Candidates for Calmodunopathies. Sponsor: SPRI. Principal Investigators (PI)/Center: A. Villaroel (Biofisika CSIC-UPVEHU), F. Goñi (GAIKER), A. Juarros (TEKNIKER), González-Díaz, H. (UPV/EHU, Org. Inorg. Chem.), A. Leonardo (DIPC). Duration: 2020-2021. Status: Approved (Phase II). Funding: >500,000.00 Eur.

2019

ANR CONSULTING CONTRACT: Service: Research Project Reviewer. Agency: French National Research Agency (ANR), Call: Generic call, Appointment: CE29 - Chimie : Analyse, Théorie, Modélisation committee appoinment. Topic: Machine Learning, Materials Science. Date: 2019-Apr-10 to 2019-May-05, Agency link: http://www.agence-nationale-recherche.fr/

EUROPE EDITOR OF CTMC JCR JOURNAL AND EDITOR OF ISSUE SERIES: New Experimental and Computational Tools for Drug Discovery. Journal: Curr Top Med Chem (CTMC), ISSN: 1873-5294, Impact Factor = 3.374. Issues Edited in 2019: New Experimental and Computational Tools for Drug Discovery, Part 7. Journal: Curr Top Med Chem (CTMC), ISSN: 1873-5294, Impact Factor = 3.374. Editors: Prof. Prof. M.T. Scotti (UFPB, Brazil), Prof. E.N. Muratov (UNC Chapel Hill, USA), and Prof. H. González-Díaz (UPV/EHU, Ikerbasque).

PETRONOR S.A.-UPVEHU INDUSTRY-UNIVERSITY PROJECT MANAGER: Project: CHAIN: Computational prediction of eco-friendly alternative building-blocks for fuel blends in petro-chemistry with Perturbation-Theory Machine Learning (TPML) model. Sponsor: SPRI. Principal Investigators (PI): González-Díaz, H. (UPV/EHU), L. Orbe-Guijarro. (PETRONOR.SA). Duration: 2019-2021. Status: Approved (Phase I). Funding: >500,000.00 Eur.

EUROPEAN PROJECT CONSULTING, EDITOR, & WORKSHOP COORDINATOR: Project: PANELFIT: Participatory Approaches to a New Ethical and Legal Framework for ICT. Funding Agency: European Commission (H2020-EU.5.g. , H2020-EU.5.f.). Activity: Consulting in Machine Learning, Data Analysis, Bioinformatics, and Cheminformatics Drug Discovery, Member of Staff, Editor, Workshop Coordinator. Duration: 2018-2021. Funding: >2,000,000.00 Eur.

COORDINATOR TRAINING PROGRAM: USEDAT-05: USA-Europe Data Analysis Training Program joins various PhD/MSc programs, Summer schools, Data bootcamps, and workshops in USA and Europe. Coordinator: Prof. H. González-Díaz, UPV/EHU. Annual Editions: 2015-2019. Collaborators: (1) UPV/EHU, Profs. H. Gonzalez-Diaz and S. Arrasate, Basque Country, Spain. (2) Prof. Jerzy Leszczynski, JSU, USA; (3) Prof. D. Quesada, MDC, Miami, USA; (4) Dr. Y. Pérez-Riverol, EMBL-EBI, Cambridge, UK; (5) Prof. E. Muratov, UNC, USA; (6) Prof. A. Pazos, UDC, Spain; (7) Prof. T Fletcher, MDC, USA; (8) Prof. J.R. Green, UCARLETON, Canada; (9) Prof. M.M. Montemore UTULANE, New Orleans, USA. *Sponsors: IKERBASQUE, Basque Foundation for Science, PANELFIT H2020 Europe Commision Project, USA NASA STEM-SPACE Grant, COLCIENCIAS Colombia, UDLA Quito and SENECYT Ecuador, CONACYT, DELFIN Program, Mexico, etc. * Sponsors of schools, workshops, special issues, profs and/or students. USEDAT Program workshop page: https://mol2net-05.sciforum.net/usedat-05, Researchgate: https://www.researchgate.net/project/USEDAT-USA-EU-Data-Analysis-Training-Prog

EDITOR OF JCR JOURNAL: Special Issue: Cheminformatics, Past, Present, and Future: From Chemistry to Nanotechnology and Complex Systems. Journal: Molecules (ISSN 1420-3049), JCR IF = 3.06. Last Date: 2020-Jul-31. (MOL2NET Conference Assoc. Issues), Editor: Prof. González-Díaz, H., UPV/EHU, Ikerbasque. https://www.mdpi.com/journal/molecules/special_issues/cheminformatics

MDPI MOLECULES EDITORIAL BOARD, Section: Computational and Theoretical Chemistry. Members: Profs. J. Gauld, Univ. Windsor, Canada; Prof. J. Gascon, Univ. Connecticut, USA; Prof. D.G. Truhlar, Univ. Minnesota, USA; Prof. H. Gonzalez-Diaz, UPV/EHU, iKERBASQUE; Prof. I. Fernandez, UCM, Spain; Prof. L.R. Domingo Univ. Valencia, Spain; Prof. T.D. Kühne, Univ. Paderborn, Germany, Prof. L. Blancafort, IQCC, Univ. Girona, Spain. etc. Link: https://www.mdpi.com/journal/molecules/sectioneditors/computational_theoretical_chemistry

MOL2NET'19 CONFERENCE SERIES FOUNDER CHAIRMAN: Conference on Molecular, Biomedical & Computational Sciences and Engineering, ISSN: 2624-5078, SciForum, Basel, Switzerland, 5th ed. Chairperson: Prof. H. Gonzalez-Diaz, Ikerbasque, UPV/EHU, Dept. Org. Chem. & Inorg. Chemistry. The conference attracted: >150 Communications, >350 Authors, >10 USA-EU Inter-University Congresses and Workshops, >10 JCR Journal Special Issues, >10000 Social Network Followers, 2 Training programs, etc. Honor committee: Prof. F. Cossio, UPV/EHU, Ikerbasque; Prof. J. Leszczynski, JSU, Jackson, USA; Prof. D. Bonchev, UVC, USA; Prof. F. Dumas, CNRS, U. Paris Saclay, FR; Prof. J. Jimenez-Barbero, CICBiogune, . . . etc. See link: https://mol2net-05.sciforum.net/

2018

EDITOR OF JCR JOURNAL. Journal: Computational and Structural Biotechnology Journal, Elsevier, ISSN: 2001-0370, Impact Factor 2017: 4.148, Date: 2015-2018, Editorial Board link: https://www.journals.elsevier.com/computational-and-structural-biotechnology-journal/editorial-board

EUROPE COMMISSION H2020 PROJECT REVIEWER (Consulting Expert Contract). Reviewer of Industry-Public Sector Research Projects. Agency: Europe Commission: Sponsor: The Innovative Medicines Initiative (IMI), Call: H2020-JTI-IMI2-2018-14-two-stage, Contract: CT-EX2013D134574-101, Topic: Federated Machine Learning for Drug Discovery in Pharmaceutical Industry, link: www.imi.europa.eu/

EDITOR OF JCR JOURNAL. Special Issue: New Experimental and Computational Tools for Drug Discovery, Part 4. Journal: Curr Top Med Chem (CTMC), ISSN: 1873-5294, Impact Factor = 3.374. Editors: Prof. M. Fiandaca (UC Irvine, USA), R. Gonzalez-Dominguez (U Huelva, Spain), and Prof. H. González-Díaz (UPV/EHU, Ikerbasque).

GADEA SCIENTIFIC ADVISORY COUNCIL. Entity: Gadea Science Foundation, Membership: Scientific Advisory Council, Role: Advisory body. Council Members (Abroad): Prof. Ayala, F. (UC Irvine, USA); Prof. Del Alamo, J. (MIT, USA); Prof. Pascual-Leone, A. (HMS, Harvard, USA); Prof. Cordon-Cardo, C. (ISMMS, Mount Sinai, USA); Prof. Mendez Perez, E. (BNL, USA); Prof. Ciraq, J.I. (MPQ, Max Planck, Germany); Prof. Izpisua, J.C. (Salk Institute, USA); Prof. Bascompte, J. (ZHU); … etc. Council Members (Local): Prof. Albericio, F. (UB)*, Spain); Prof. Carracedo, A. (USC); Prof. Echevarren, A. (ICIQ, CSIC)*; Prof. Mascareñas, J.L. (USC, CIQUS)*; Prof. Palomo, C. (UPV/EHU)*; Prof. Najera, C. (UA)*; Prof. Liz-Marzan, L.M. (CIC biomaGUNE, Ikerbasque)*; Prof. Jiménez-Barbero, J. (CIC BioGUNE, Ikerbasque)*; Prof. Valencia A. (BSC-CNS, Icrea); Prof. Martín-León, N (IMDEA-Nanoscience)*; Prof. Tomás, T. (UAM)*; Prof. González-Díaz, H. (UPV/EHU, Ikerbasque)*; … etc. *Note: Section Chemistry. link: http://gadeaciencia.org/en/scientific-advisory-council/

DISSERTATION COMMITTEE, CHEMISTRY. Dissertation Committee for Degree in Chemistry. Role: Member of committee. Function: Evaluation of Deg. Dissertations. Institution: Faculty of Science and Technology, UPV/EHU, Campus Bizkaia. Members: Pdent. Prof. L. Lain-Pérez Dept. Physical Chemistry, Sec. Prof. A. Luque Dept. Inorganic Chemistry, Prof. H. González-Díaz. DATE: 2018-Jul-11 to 2018-Jul-16.

EDITOR OF JCR JOURNAL: Special issue: Complex Networks and Machine Learning: From Molecular to Social Sciences. Journal Applied Sciences (ISSN 2076-3417), JCR IF = 2.217. Closed: 2018-Nov-30. (MOL2NET Conference Assoc. Issues), Editors: Prof. M. Cruz-Monteagudo (WCU, Miami, FL, USA), Prof. D. Quesada, (Dir. Dept. of Mathematics, MD), Miami, FL, USA), Prof. H. González-Díaz (UPV/EHU, IKERBASQUE), link: https://www.mdpi.com/journal/applsci/special_issues/Complex_Networks_and_Machine_Learning_From_Molecular_to_Social_Sciences

MOL2NET'18 CONFERENCE SERIES FOUNDER CHAIRMAN: Conference on Molecular, Biomedical & Computational Sciences and Engineering, ISSN: 2624-5078, SciForum, Basel, Switzerland, 4th ed. Chairperson: Prof. H. Gonzalez-Diaz, Ikerbasque, UPV/EHU, Dept. Org. Chem. & Inorg. Chemistry. The conference attracted: >330 Communications, >750 Authors, >10 USA-EU Inter-University Congresses and Workshops, >5 JCR Journal Special Issues, >10000 Social Network Followers, 2 Training programs, etc. Honor committee: Prof. F. Cossio, UPV/EHU, Ikerbasque; Prof. J. Leszczynski, JSU, Jackson, USA; Prof. D. Bonchev, UVC, USA; Prof. M.S. Fiandaca, Irvine, CA, USA; Prof. J. Jimenez-Barbero, CICBiogune, . . . etc. See link: https://mol2net-04.sciforum.net/

2017

EUROPE COMMISSION ERC H2020 PROJECT REVIEWER (Pro Bono Consulting). Project reviewer for Consolidator Grants ERC-2017-COG call of European Research Council (ERC). Dates: 2017-Jul-28 to 2017-Aug-19. Assignment: Directly appointed by the chair of one of the panels (information not disclosed as per call policy) https://erc.europa.eu/

BARD PROJECT REVIEWER (Pro Bono Consulting). Project Reviewer of USA-Israel Bi-national Agricultural Research & Development Fund (BARD). Project code: IS-4996-17, Project topic: Genomics, rRNA sequencing, Microbiome, Animal Sciences Date: 2016/Dec/01 - 2017/Jan/10. Agency web: web: https://www.bard-isus.com/

EDITOR OF JCR JOURNAL. Special Issue: New Experimental and Computational Tools for Drug Discovery, Parts 1-2. Journal: Curr Top Med Chem (CTMC), ISSN: 1873-5294, Impact Factor = 2.9. Editors: Prof. F. Dumas (CNRS, UPSUD), Paris, France; Prof. M. Sylla (CNAM), Paris, France; and Prof. H. González-Díaz (UPV/EHU, Ikerbasque). link part 02: https://benthamscience.com/journals/current-topics-in-medicinal-chemistry/volume/17/issue/26/ link part 01: https://benthamscience.com/journals/current-topics-in-medicinal-chemistry/volume/17/issue/25/

EDITOR OF JCR JOURNAL. Issue: Experimental Nanosciences, Computational Chemistry, and Data Analysis. Journal: Nanomaterials (ISSN 2079-4991), Impact Factor: 3.55. Editors: Prof. Gonzalez-Diaz H (UPV/EHU, Ikerbasque); Prof. B. Rasulev (NDSU), Fargo, ND, USA; Dr. K. Shameer (Philips) Cambridge, MA, USA. Issue link: http://www.mdpi.com/journal/nanomaterials/special_issues/Experimental_nanosciences

CONSULTING CONTRACT (Project Reviewer). Grants Reviewer for Agència de Gestió D'Ajuts Universitaris I de Recerca (AGAUR), Agency for Management of University and Research Grants, Ministry of Business and Knowledge, Barcelona, Catlunya. Program: SGR 2017-2019. (Hired by Consultant) Date: 2017/Agu/03 - 2017/Oct/30

EDITOR OF SPRINGER NATURE ENCYCLOPEDIA. Encyclopedia of Complexity and Systems Science, Second Edition (ECSS), Volumen: Complexity in Computational Chemistry. Editors: Prof. E. Estrada, University of Strachlyde, Glasgow, United Kingdom, and Prof. González-Díaz, H. UPV/EHU-Ikerbasque, Bilbao, Spain, 2017 (in preparation).

EDITOR OF JCR JOURNAL. Special Issue: Metabolomics, Neurosciences, and Medicinal Chemistry: Experimental and Data Analysis Tools. Journal: Curr Top Med Chem (CTMC), ISSN: 1873-5294, Impact Factor = 2.9. Editors: Assoc. Prof. M.S. Fiandaca (Univ. of California) Irvine, CA, USA, and Prof. H. González-Díaz (UPV/EHU,Ikerbasque).

DISSERTATION COMMITTEE, CHEMISTRY. Dissertation Committee for Degree in Chemistry. Role: Member of committee. Institution: Faculty of Science and Technology, UPV/EHU, Campus Bizkaia. Members: Full Prof. P. Roman Polo Dept. Inorganic Chemistry, Prof. R. Alonso Dept. Analytical Chemistry, Prof. H. González-Díaz. DATE: 2017-Jul.

MOL2NET'17 CONFERENCE SERIES FOUNDER CHAIRMAN: Conference on Molecular, Biomedical & Computational Sciences and Engineering, ISSN: 2624-5078, SciForum, Basel, Switzerland, 3th ed. Chairperson: Prof. H. Gonzalez-Diaz, Ikerbasque, UPV/EHU, Dept. Org. Chem. & Inorg. Chemistry. The conference attracted: >120 Communications, >480 Authors, >10 USA-EU Inter-University Congresses and Workshops, >5 JCR Journal Special Issues, >10000 Social Network Followers, etc. Honor committee: Prof. F. Cossio, UPV/EHU, Ikerbasque; Prof. J. Leszczynski, JSU, Jackson, USA; Prof. D. Bonchev, UVC, USA; Prof. J. Jimenez-Barbero, CICBiogune, . . . etc. See link: https://mol2net-03.sciforum.net/

2016

EDITOR OF JCR JOURNAL: Guest-Editor of Special Issue. Issue title: Data Analysis in Chemistry and Bio-Medical Sciences JOURNAL: International Journal of Molecular Sciences, MDPI Editorial, ISSN 1422-0067, IF = 3.257. Eitors: (1) Prof. Humberto González-Díaz IKERBASQUE Senior Professor, Department of Organic Chemistry II, University of the Basque Country UPV/EHU. (2) Prof. Alejandro Pazos Sierra, Director Dept. of Computer Science, University of Coruña UDC, A Coruña, Spain. (3) Prof. Roberto Todeschini, University of Milano-Bicocca, Milano, Italy.

SEC. DISSERTATION COMMITTEE, CHEMISTRY. Role: Secretary Prof. of Dissertation Committee for Degree of Chemistry. Function: Responsible of dissertation score coding. Institution: Faculty of Sciencie and Technology, UPV/EHU, Campus Bizkaia. Members: Pdte. Prof. J.M Zorrilla Dept. Inorganic Chemistry, Ph.D. J.A. Carrero Hernandez, Sec. Prof. H. González-Díaz. DATE: 2016-Jul-12 to 2016-Jul-18

MOL2NET'16 CONFERENCE SERIES FOUNDER CHAIRMAN: Conference on Molecular, Biomedical & Computational Sciences and Engineering, ISSN: 2624-5078, SciForum, Basel, Switzerland, 2nd ed. Chairperson: Prof. H. Gonzalez-Diaz, Ikerbasque, UPV/EHU, Dept. Org. Chem. & Inorg. Chemistry. The conference attracted: >150 Communications, >420 Authors, >10 USA-EU Inter-University Congresses and Workshops, 1 JCR Journal Special Issue, >10000 Social Network Followers, etc. Honor committee: Prof. F. Cossio, UPV/EHU, Ikerbasque; Prof. J.J. Chou, BCMP, Harvard; Prof. V.M. Preciado, U. Penn., USA; Prof. J. Jimenez-Barbero, CICBiogune, . . . etc. See link: https://mol2net-02.sciforum.net/

2015

BMFF-ZONMW GRANT REVIEWER (Pro bono consulting). Project Reviewer for German Federal Ministry of Education & Research (BMBF)and The Netherlands Organisation for Health Research and Development (ZonMw). Program: More Knowledge with Fewer Animals Programme (MKMD). Date: 06/Mar/2015

PRESIDENT PHD DISSERTATION COMMISSION: Thesis: Processing Information with Neuro Glial Networks in Classification and Prediction. Author: Phd. Noha Veiguela Blanco Supervisors: Alejandro Pazos and Ana Porto Commission: President H Gonzalez-Diaz (UPV/EHU, Ikerbasque), Norberto Ezquerra (Georegia Tech, USA, retired), Vanessa Aguiar Pulido (FIU, USA), Cristian R Munteanu (FIC, UDC), Sec. Daniel Rivero Cebrián (FIC, UDC)

EDITOR OF JCR JOURNAL. Guest-Editor of Special Issue Cheminformatics, Networks, and Data Science in Pharmaceutical Design. Journal: Current Pharm Design (CPD), ISSN: 1381-6128 (Print), IF = 3.452. Editors: Prof. Danail Bonchev, Director of Bioinformatics, Center Study Biological Complexity, Virginia Commonwealth University VCU, USA. Prof. Subhash C. Basak, University of Minnesota Duluth, Duluth, USA. Dr. Anuraj Nayarisseri, Eminent Biosciences, Vijaynagar, Indore, India. Prof. H. Gonzalez-Diaz, Ikerbasque Professor, Department of Organic Chemistry II, UPV/EHU, Leioa, Bizkaia.

EDITOR OF SPECIAL ISSUE IN JCR JOURNAL. Title: Neuroinformatics, Bioinformatics, and Computational Chemistry, for Neuropharmacology Editors: PhD. S. Khader (INGH Mount Sinai Health System, NY, USA), PhD. A. Nayarisseri (Eminent Biosci.), MD. F. Romero Duran (IMQ), Prof. H. Gonzalez-Diaz (UPV/EHU). Ref: Curr Neuropharmacol. 2017 Nov 14;15(8):1058-1061. doi: 10.2174/1570159X1508171114113425.

UPV/EHU-UROSTOCK ERASMUS+ COORDINATOR. Coordination of Erasmus+ Professors, Post-docs, and PhD/MSc Students interchange stays between the Departments of Organic Chemistry of University of Rostock, Germany and UPV/EHU, Leioa. Rostock coordinator: Prof. Peter Langer, Head of Department of Organic Chemistry, University or Rostock and Organic Synthesis lab at Leibniz Institute of Catalysis, Germany. UPV/EHU Coordinators: Prof. E. Lete, Prof. N. Sotomayor, Prof. H. González-Díaz.

MOL2NET'15 CONFERENCE SERIES FOUNDER CHAIRMAN: Conference on Molecular, Biomedical & Computational Sciences and Engineering, ISSN: 2624-5078, SciForum, Basel, Switzerland, 1st ed. Chairperson: Prof. H. Gonzalez-Diaz, Ikerbasque, UPV/EHU, Dept. Org. Chem. & Inorg. Chemistry. The conference attracted: >100 Communications Submitted, >280 Authors, >5 USA-EU Inter-University Congresses and Workshops, 1 JCR Journal Special Issue, >10000 Social Network Followers, etc. Honor committee: Prof. F. Cossio, UPV/EHU, Ikerbasque; Prof. J.J. Chou, BCMP, Harvard; Prof. V.M. Preciado, U. Penn., USA; Prof. J. Jimenez-Barbero, CICBiogune, . . . etc. See link: https://mol2net-01.sciforum.net/

2014

CO-EIC OF JCR JOURNAL: Current Top Med Chemistry. Functions: Managament of 12 issues/year; definition of topics, proposal of issues, invitation and nomination of guest-editors, supervision of editorial process. Link: http://goo.gl/QiEGZcJCR IF: 3.702 Date: 2012-2014

ACTION: Editor of JCR Journal JOURNAL: Comput Math Methods in Medicine FUNCTIONS: Handling 5-6 papers year JCR IF = 1.018 DATE: 2014 LINK: http://www.hindawi.com/journals/cmmm/editors/

ACTION: Editor of JCR Journal FUNCTIONS: Guest-Editor of Special Issue ISSUE TITLE: Nanocarriers & Drug Delivery: Rational Design And Applications. EDITORS: Garcia-Fuentes M, Gonzalez-Diaz H, and Csaba N. JOURNAL: Current Top Med Chemistry LINK: http://goo.gl/RUSPDP JCR IF: 3.702 DATE: 2014

ACTION: Editor of JCR Journal FUNCTIONS: Guest-Editor of Special Issue ISSUE TITLE: From Phytochemistry to Medicinal Chemistry: Isolation, Semisynthesis, Evaluation and Computational Studies. EDITORS: Singla RK, Varadaraj Bhat G, and Gonzalez-Diaz H. JOURNAL: Current Top Med Chemistry LINK: http://goo.gl/F647Nf JCR IF: 3.702 DATE: 2014

GUEST EDITOR OF SPECIAL ISSUE JCR JOURNAL: Title: Chemo-Informatics in Metabolomics - from Chemical Reactivity, to ADME process, and Metabolic Networks. Editors: Gonzalez-Diaz H, Speck-Planche, and MNDS Cordeiro. Journal: Current Drug Metabolism. JCR IF: 4.405 DATE: 2013-2014

ACTION: Research Project Reviewer FUNDING AGENCY: Czech Science Foundation ASSIGNMENT: CSF President request PROJECT ID: 15-02773S TITLE: Modelling of metal oxide nanoparticle toxicity TYPE: Standard Project DATE: 07/Jul/2014

ACTIVITY: Doctoral Thesis Committee THESIS: New synthetic strategies based on reactions of hydro-functionalization of alquines AUTHOR: J Diaz de Sarralde SUPERVISORS: R San Martí and MT Herrero DEPARTMENT: Organic Chemistry II, UPV/EHU CENTER: Faculty of Science and Technology GROUP: Prof. Esther Domínguez THESIS COMMITTEE: JM Trujillo Vazquez (President), JM Andrés García, H González-Díaz, S Pascual Bilbao, CE Alonso Perez (Sec). DATE: 28/07/2014

ACTIVITY: Coordinator of SUDA-EHU Agreement for doctoral studies UNIVERSITIES: 1) University of Basque Country, UPV/EHU 2) Soochow University, SUDA, CHINA COORDINATORS: Bairong Shen, Professor, Director of Center for Systems Biology, SUDA. Humberto Gonzalez-Díaz, IKERBASQUE Prof., Department of Organic Chemistry, UPV/EHU Esther Lete, Chair Prof. Department of Organic Chemistry, UPV/EHU, Coordinator of PhD Program on Synthetic and Industrial Chemistry. Nuria Sotomayor, Chair Prof. Department of Organic Chemistry, UPV/EHU, Coordinator of MSc Program on Synthetic and Industrial Chemistry. AGREEMENT PURPOSE: Developing scientific cooperation in research training, and encouraging the mobility of PhD students from each institution in the field of Chem-Bioinformatics, Statistics, and Complex Networks. AGREEMENT STATUS: Approved

ACTIVITY: Editor EDITORS: Gonzalez-Diaz H and Singla RK TITLE: Computer Aided Drug Design: Role in Drug Discovery. JOURNAL: Indo Global Journal of ISSN: 2249-1023 Journal Link: http://www.iglobaljournal.com/ Issue link: http://bit.ly/XGgXlE

ACTIVITY: BBSRC PRO BONO CONSULTING ACTION: Reviewer of Project proposal FUNDING AGENCY: BBSRC, Biotechnology and Biological Sciences Research Council AGENCY WEB: http://www.bbsrc.ac.uk/ ASSIGNMENT: BBSRC invitation PROJECT ID: BB/M021742/1 APPLICANT: University of Edinburgh PROJECT TITLE: Rigorous practical inference tools for complex biological systems DATE: 25/Nov/2014

ACTIVITY: FONCYT PRO BONO CONSULTING ACTION: PICT Reviewer (project proposal) FUNDING AGENCY: FONCYT, Argentina National Agency for Scientific and Technological Promotion CALL: FONCYT-CABBIO, Call of Argentina-Brasil Center for Biotechnology CAL WEB: http://www.agencia.mincyt.gob.ar/frontend/agencia/convocatoria/304 ASSIGNMENT: Invitation PROJECT ID: PICT-2014-3665 APPLICANT: Universidad de Buenos Aires PROJECT TOPIC: Development of RNA Aptamers DATE: 25/Nov/2014

2013

GUEST EDITOR OF SPECIAL ISSUE JCR JOURNAL: Title: Bioinformatics and Quantitative Structure-Property Relationship (QSPR) Models REFERENCE: Curr Bioinf, 2013, Vol 8, No 4. DATE: Sept/2013

GUEST EDITOR OF SPECIAL ISSUE JCR JOURNAL: Title: Computational prediction of drug-target interactions in medicinal chemistry. Journal: Curr Top Med Chem. Date: Jul/2013.

2025

HONOUR: GADEA FOUNDATION SCIENTIFIC COUNCIL (2018-2025). Entity: Gadea Science Foundation, Entity Role: Advisory body, Policy Making Think tank, Education, etc., Personal Membership: Member of Scientific Advisory Council (Section Chemistry), Council Members (Chemistry): Prof. Cossío F. (EHU, IKERBASQUE Dir.), Prof. García-Martínez, J (IUPAC President, UA, Spain); Prof. Carracedo, A. (USC); Prof. Echevarren, A. (ICIQ, CSIC); Prof. Mascareñas, J.L. (USC, CIQUS); Prof. Liz-Marzan, L.M. (Dir. CIC BioMaGUNE, IKERBASQUE); Prof. Jiménez-Barbero, J. (Dir. CIC BioGUNE, IKERBASQUE); Prof. González-Díaz, H. (EHU, IKERBASQUE); … etc. Council Members (Abroad): Prof. Del Alamo, J. (MIT, USA); Prof. Pascual-Leone, A. (HMS, Harvard, USA); Dr. Caffarel-Salvador, E. (MIT, USA); Prof. Cordon-Cardo, C. (ISMMS, Mount Sinai, USA); Prof. Ciraq, J.I. (MPQ, Max Planck, Germany); Prof. Izpisua, J.C. (Salk Institute, USA); Prof. Bascompte, J. (ZHU); link: https://gadeaciencia.org/consejo-cientifico/

2024

PRIZE: EMPRENDEMENTO, UDC, 2024. Awards in the Field of Entrepreneurship, University of Coruña (UDC), 1st ed. Details: Award to the Best Dissertation Promoting Enrepreneurship, UDC, 2022-20224. Category: PhD Dissertation, Engineering. Dissertation: IFPTML Algorithms: From Cheminformatics Models to Software Development, Startup Creation, and Innovation Transference. Awardee (Thesis Author): PhD. H. Bediaga, CEO IKERDATA S.L. Company. Tutors/Co-Directors: Prof. A. Pazos (UDC) and Prof. González-Díaz, H. (EHU, Ikerbasque). Dissertation Co-supervisors and Company co-funders. Sponsors: UDC, Galicia, Spain. Prize Amount: 1600 €, See link: https://www.udc.es/en/emprego/emprendemento/premios-emprendemento/

2022

PRIZE: EKINTZAILE, 2022. Awardee: IKERDATA-EHU Team: Msc. H. Bediaga, Prof. S. Arrasate, PhD. A. Duardo-Sánchez, and Prof. González-Díaz H. Details: Award to Support Startup Projects.. Sponsors: Business Innovation Centre (BIC), Digital Transformation and Entrepreneurship Department, Basque Government, SPRI Group. Prize Amount: 7500 €, Link: https://www.spri.eus/en/ekogarapena/

PRIZE: DEMA, 2022. Awardee: IKERDATA-EHU Team: Msc. H. Bediaga, Prof. S. Arrasate, PhD. A. Duardo-Sánchez, and Prof. González-Díaz H. Details: Award to Support Startup Projects. Sponsors: Provincial Employment and Entrepreneurship Agency (DEMA), Department of Employment, Social Inclusion and Equality, Provincial Council of Bizkaia . Prize Amount: 5000 €, Link: https://www.dema.eus/que-es-dema/

PRIZE: SPRI SMEs AWARD, 2022. Awardee: IKERDATA-EHU Team: Msc. H. Bediaga, Prof. S. Arrasate, PhD. A. Duardo-Sánchez, and Prof. González-Díaz H. Details: SPRI Award to Support Startup Projects. Sponsors: Basque Agency for Business Development (SPRI Group). Prize Amount: 7500 €, Link: https://www.spri.eus/en

PRIZE: ABIATU, 2022. Accesit Awardee: IKERDATA-EHU Team: Msc. H. Bediaga, Prof. S. Arrasate, PhD. A. Duardo-Sánchez, and Prof. González-Díaz H. Details: Award to Startup Projects. Sponsors: Entrepreneurship Support Programme (ZITEK) of University of Basque Country (UPV/EHU), Provincial Council of Bizkaia Public Company Entrepreneurship Support Company (BEAZ), European Regional Development Fund (ERDF / FEDER), European Commision. Prize Amount: 3000 €, Link: https://gazteak.bizkaia.eus/es/-/abiatu-sariak

2021

PRIZE: IBRO-PERC SOFT SKILL TRAINNING AWARD 2021. Sponsor Agency: International Brain Research Organization (IBRO). Award Aim: Training Neurosciences Students on Artificial Intelligence, Data Analysis, and GDPR Compliant Research. Awarded Coordinator: Prof. H. González-Díaz. Collaborators: Dr. Y. Pérez-Riverol, EBI-EMBL, Cambridge, United Kingdom; Prof. N. Cordeiro UPORTO, Portugal; Prof. S. Knafo BGU Israel; Prof. R. Isasi UM, Miami, USA; Prof. A.L. Svalastog, HIØF, Norway/UUPPSALA, Sweden; PhD. A. Duardo-Sanchez, Prof. S. Arrasate Gil, MSc. H. Bediaga. UPVEHU, Prof. A. Pazos Sierra UDC, Spain. Awarded Entity: IKERDATA S.L., EHU. Award Dedication: Developing NEURODAT'21 Training Course, USEDAT Congress, AIMEDIC Congress, TECHLAWSCI Workshop. Award Amount: 10000 €. Link: https://mol2net-07.sciforum.net/usedat-07

PRIZE: THINK BIG AWARD, 2021. Awardee: IKERDATA-EHU Team: Msc. H. Bediaga, Prof. S. Arrasate, PhD. A. Duardo-Sánchez, and Prof. González-Díaz H. Details: EHU-ZITEK Award to IKERDATA S.L. as 2021 best start up entrepreneurship idea. Sponsor: Entrepreneurship Support Programme (ZITEK) of University of Basque Country (EHU), Provincial Council of Bizkaia Public Company Entrepreneurship Support Company (BEAZ), Provincial Department of Economic and Territorial Development, and Provincial Government of Bizkaia. Prize Amount: 2500 €. https://zitek.eus/en/inicio-en/

2019

PRIZE: ACC NATIONAL AWARD, 2019. Details: Cuban National Academy of Science (ACC) 2019 annual award to scientific results. Work Title: Applications and potential of computational design methods in environmental and pharmacokinetic studies. Authors: J.A. Castillo-Garit (UCMLV), H. González-Díaz (UPVEHU), Y. Cañizares-Carmenate (UCLV), F. Torrens Zaragoza (ICIMOL), H. Pham-The (HUP), Y. Martínez López (UCAM), Cuba; K. Diéguez Santana (UEA).

2017

PRIZE: TOP HANDLING EDITOR AWARD 2017: for being ranked in top 10% list of editors out of >19000 reviewers and editors of >25000 journals listed on publons worldwide database, Sept-2017. link: https://publons.com/awards/2017/handling-editors/?order_by=place

2016

PRIZE: SENTINEL OF SCIENCE 2016. Details: Awarded on the Category of Biochemistry, Genetics, and Molecular Biology for being included in the top 10% ranked positions of this category in Publons worldwide database with 55000+ editors and reviewers of 15000+ Journals in 2016. Link: https://publons.com/community/sentinels-of-science-recipients-2016/

2015

PRIZE: ACC NATIONAL AWARD, 2015. Details: Cuban National Academy of Science (ACC) 2015 annual award to scientific results. Work Title: Graph Theory Methods Relevant to Bioinformatics. Applications to Plant Biotechnology and Drug Discovery. Authors: Prof. G. Agüero-Chapin (1,2), Prof. H. González-Díaz (3,4), and Prof. R. Molina (1). Co-Authors: Prof. A. Sánchez (5), Prof. G. Pérez-Machado (1), Dr. Y. Pérez-Castillo(1), Prof. A. Antúnez (2), Prof. R. Vazquez-Padrón (5), Prof. K. Marchal (6), Dr. G. Patlewicz (7), et al. INSTITUTIONS: (1) CBQ, UCLV, Cuba. (2) CIIMAR, UPORTO, Portugal. (3) Dpt. of Organic Chemistry II, Univ. of Basque Country (EHU), Bizkaia. (4) IKERBASQUE, Basque Foundation for Science, Bilbao, Bizkaia. (5) School of Medicine, University of Miami (UM), FL, USA. (6) Dept. of Plant Biotechnology and Bioinformatics, Univ. of Ghent, Belgium. (7) DuPont Haskell Global Centers for Health and Environmental Sciences, DuPont, Newark, USA. ...

2026

Poster presentation | Scaling therapeutic discovery in DM1: A validated high-throughput platform combining in vitro screening and machine learning

IDMC'15: International Myotonic Dystrophy Consortium, Saguenay, Canada, 2026, May, 24 - 29 - Poster presentation

A. López-Martínez, A. Al-Ani, S. Kapetanovic, N. Osegui-Barcenilla, S. Arrasate, H. Gonzalez-Diaz, V. Arechavala-Gomeza.

2025

Invited talk | CHEM.IFPTML: Chemoinformatics Information Fusion & Perturbation-Theory Machine Learning

BBDG'25, BIOFISIKA Institute, Plenary Talk, Bilbao, 2025-Feb-19, 12:00. - Invited talk

González-Díaz, H.

Poster presentation | Gradient Boosting Regression Models for Predicting Fouling Release Performance Based on PDMS and SBMA Molecular Weights

WAIPMDGP'25: Workshop for AI-Powered Materials Discovery at Great Plains, University of South Dakota (USD), USA, South Dakota, Vermillion, 2025, 22–25 Jun, Submitted - Poster presentation

Casanola-Martin G.M., Rahimi A.R., González-Díaz H., Webster Dean C. , Rasulev B.

Poster presentation | Fe₃O₄ Nanoparticles as Doxorubicin Delivered Biomaterials for Combined Magnetic Hyperthermia and Chemotherapy (2025) Session 1, P11, 136 p.

ECSSC'25: 19 European Conference on Solid State Chemistry, Chair: Prof. S. Clarke, UK, Oxford, Place: Malaga, Spain, September 2 - 5, 2025. - Poster presentation

K. Nader, I. Castellanos-Rubio, I. Orue , I. Gil de Muro, I. Rodrigo, S. He , S. Arrasate , H. Gonzalez-Diaz , J. Eguia-Sanchez , I. Badiola , J. Azkarate-Irigoras , J. Marquez, M. Insausti

Poster presentation | LIFE.PTML Model Development Targeting Calmodulin Pathway Proteins

ECOSOC'25: The 29th Int. Elect. Conf. on Synth. Org. Chem., Basel, Switzerland, Chem. Proc. (2025) doi: 10.3390/ecsoc-29-26890 - Poster presentation

M. Baltasar-Marchueta, N. López, S. Arrasate, M.M. Montemore, H. González-Díaz

Poster presentation | AI/ML Models for Multiple Fouling-Release Coating Systems

KUNDSU'25: 10th Symposium on Biotech., Nanomat., and Polymers, Kagoshima Univ. (KU), Kagoshima, Japan (2025) Dec. 8–10 - Poster presentation

E. Ascencio, G.M. Casanola-Martín, A. Daghighi, A. Khanam, S. He, S. Arrasate, H. González-Díaz, and B. Rasulev

Poster presentation | Application of AI/ML Methods to Develop QSPR Models for Multiple Fouling-Release Coating Systems.

EPSCoR'25: National Sci. Found. (NSF), Est. Prog. to Stimul. Comp. Res. (EPSCoR), Annual State Conf., NDSU, USA, Fargo (2025) October 21, Post. 64. - Poster presentation

Ascencio, E.; Casanola-Martín, G.M.; Daghighi, A.; Khanam, A.; He, S.; Arrasate, S.; González-Díaz, H.; Rasulev, B.

Poster presentation | Prediction of Dielectric Constant in Series of Polymers by Quantitative Structure-Property Relationship (QSPR).

NDSUABES'25: 8th Annual Biomed. Eng. Symp., North Dakota State Univ. (NDSU), ND, Fargo, Nov 20, 2025. - Poster presentation

Ascencio, E.; He, S.; Daghighi, A.; Iduoku, K.; Casanola-Martín, G.M.; Arrasate, S.; González-Díaz, H.; Rasulev, B.

2024

Invited talk | AI applications in transport and medicinal chemistry

CADENA SER Euskadi, Radio Broadcasting Station, I2 Show, Bilbao, Journalist: A. Tejerina, 2024-11-02. - Invited talk

Lopez K. (TEKNIKER Institute), González-Díaz H. (UPV/EHU)

Poster presentation | Prediction of Dielectric Constant in Series of Polymers by Quantitative Structure-Property Relationship (QSPR)

ACSFALL'24: American Chemical Society Fall 2024 Elevating Chemistry Connect with Peers. USA, CO, Denver, August 18-22 - Poster presentation

E. Ascencio, S. He, A. Daghighi, K. Iduoku, G.M. Casanola-Martin, S. Arrasate, H. González-Díaz, and B. Rasulev.

Poster presentation | Artificial intelligence and general data protection regulationcompliant synthetic data. Generation for CF enhanced diagnosis and personalized treatment

ECFC'24: 47th European Cystic Fibrosis Conference, UK, Glasgow, June 5-8, Poster 252, J. Cystic Fibrosis (2024) 23: S146, doi: 10.1016/s1569-1993(24)00554-x - Poster presentation

M.D. Pastor-Vivero, C. Velazquez, E. Ascencio-Medina, J.Á. Fernández-Higuero, M. Zabala, L. Acosta, A. Duardo-Sánchez, A. Ibañez-Antolín, J. Altuna-Álvarez, A. González-Magaña, I. Montánchez, P. Iraurgui-Arcarazo, A. Gómez-Bonilla, F. Baranda García, S. Arrasate8 ∙ H. González-Díaz, D. Albesa-Jové9

2023

Conference organization | Editorial: MOL2NET-09, Conference on Molecular, Biomedical, Computational, and Networks Sciences and Engineering, ISSN: 2624-5078, SciForum, Basel, Switzerland, 2023, 8th ed. Founder Chairperson: Prof. González-Díaz, H.

MOL2NET-09, Conference on Molecular, Biomedical, Computational, and Networks Sciences and Engineering, ISSN: 2624-5078, SciForum, Basel, Switzerland, 2023, 9th ed. - Conference organization

Co-Host Chairpersons: I. Tetko, I. Lynch, B. Rasulev, G. Ruiz-Mercado, E. Muratov, W. Zheng, D. Quezada, N. Sotomayor, S. Arrasate, E. Lete, H. Gonzalez-Diaz

Conference organization | CHEMBIO.INFO-09: Cheminfo., Chemom., Comput. Quantum Chem. & Bioinfo. Congress München, Germany-Chapel Hill, USA, 2023, Chairperson: González-Díaz, H. (Ikerbasque)

Co-Host Chairpersons: Tetko, I. (Helmholtz Zentrum, Germany, München); Pérez-Riverol, Y. (EMBL-EBI, UK, Cambridge); Muratov, E. (UNC, USA, Chapel Hill); Arrasate, S. (UPV/EHU, Leioa), et al.

Conference organization | BIOMODE.ECO-08: Biotech., Mol. Eng., Nat. Prod. Develop. and Ecology Congress, Paris, France-Ohio, USA, 2023. Chairperson: González-Díaz H. (Prof. Ikerbasque)

Co-Host Chairpersons: Ruiz-Mercado, G. (EPA, USA, Ohio); Graber, M. (IEE, CNRS, FR, Paris); Rivera-Borroto, O. (LSCCyFair, USA, Houston, Casañola, G.M. (NDSU, USA, Fargo); Ametzaga I. (UPV/EHU, GIEIHB UNESCO Chair; Arrasate, S. (UPV/EHU), et al.

Conference organization | CHEMBIO.MOL-09: Org. Chem., Med. Chem., Mol. Biol., & Pharm. Industry Congress, Paris, France-Fargo, USA, 2023, Chairperson: Prof. González-Díaz, H.

Co-Host Chairpersons: Rasulev, B. (NDSU, USA, Fargo); Sylla, M. (CNAM, France, París), Lynch, I.(UK, Birmingham Univ.); Lalatsa, A. (UK, Strathclyde Univ.), Sobrido, A. (QMU, UK, London).

Poster presentation | Human colon cancer Dual Active Drug–Metal Organic Framework nanoMaterial (DADMOM) systems: Dataset compilation and artificial intelligence modeling

CCSNDSU'23: Conference on Computational Science, NDSU, Fargo, USA, Poster s01. - Poster presentation

S. He, C.R. Munteanu, B. de Bilbao, H. Bediaga, M. Chelu, A.M. Musuc, S. Arrasate, A. Pazos, and H. González-Díaz

2022

Conference organization | Editorial: MOL2NET-08, Conference on Molecular, Biomedical, and Computational Sciences and Engineering, ISSN: 2624-5078, MDPI SciForum, Basel, Switzerland, 2022, 8th ed. Founder Chairperson: Prof. González-Díaz, H.

MOL2NET-08, Conference on Molecular, Biomedical, Computational, and Network Science and Engineering, ISSN: 2624-5078, SciForum, Basel, Switzerland, 2022, 8th ed. - Conference organization

Co-Host Chairpersons: M. Garber, A. Tropsha, F. Dumas, J. Leszczynski, J. Zhou, B. Rasulev, Y. Perez-Riverol, J. Green, S. Arrasate, G. Ruiz-Mercado, E. Muratov, N. Sotomayor, E. Lete, H. Gonzalez-Diaz

Poster presentation | IKERDATA S.L. A New Company Focused on AI-Driven Data Analysis Services, Scientific, and Regulatory Consulting for Chemoinformatics and Biomedical Engineering.

TECHLAW.SCI-06: Innov., Technol., Transl. Res., and Law Sci. Congresses, Bayonne, France-Miami, USA, 2022. - Poster presentation

Duardo-Sánchez, A.; Arrasate, S.; González-Díaz, H.

2021

Conference organization | Editorial: NANOBIOMAT-07: Nanotech. & Mat. Sci. Congress, Birmingham & Portsmouth, UK-Jackson & Fargo, USA, 2021, Chairperson: Prof. González-Díaz, H.

NANOBIOMAT-07: Nanotech. & Mat. Sci. Congress, Birmingham & Portsmouth, UK-Jackson & Fargo, USA, 2021 - Conference organization

Co-Host Chairpersons: Rasulev, B. (NDSU, USA); Leszczynski, J. (JSU, USA); Lynch, I. (UBirmingham); Lalatasa, A. (UPortsmouth); González-Díaz, H. (UPV/EHU), et al.

Conference organization | Editorial: MOL2NET-07, Conference on Molecular, Biomedical, and Computational Sciences and Engineering, ISSN: 2624-5078, MDPI SciForum, Basel, Switzerland, 2021, 7th ed. Founder Chairperson: Prof. González-Díaz, H.

MOL2NET-07, Conference on Molecular, Biomedical, Computational and Network Science and Engineering, ISSN: 2624-5078, SciForum, Basel, Switzerland, 2021, 7th ed. - Conference organization

Co-Host Chairpersons: M. Garber, A. Tropsha, F. Dumas, I. Tetko, I. Lynch, B. Rasulev, Y. Perez-Riverol, D. Quesada, J. Green, S. Arrasate, G. Ruiz-Mercado, E. Muratov, N. Sotomayor, E. Lete, H. Gonzalez-Diaz

Conference organization | Editorial: CHEMBIOINFO-07: Chem-Bioinformatics Congress, München, Germany-Chapel Hill, USA, 2021, Chairperson: Prof. González-Díaz, H.

CHEMBIOINFO-07: Chem-Bioinformatics Congress, München, Germany-Chapel Hill, USA, 2021 - Conference organization

Co-Host Chairpersons: Trophsa, A. (UNC, USA); Gramatica, P. (UI, IT); Tetko, I. (Helmholtz Zentrum, München); Zheng, W. (NCCU, USA); Moreira I. (UP, PT); González-Díaz, H. (UPV/EHU), et al.

Conference organization | Editorial: CHEMBIOMOL-07: Chem. Biol., Med. Chem., & Mol. Biol. Congress, Paris, France-Galveston, USA, 2021, Chairperson: Prof. González-Díaz, H.

CHEMBIOMOL-07: Chem. Biol., Med. Chem., & Mol. Biol. Congress, Paris, France-Galveston, USA, 2021. - Conference organization

Co-Host Chairpersons: Zhou, J. (UTMB, USA); Dumas, F. (CNRS/Univ. Paris-Saclay, FR); N. Sotomayor (UPV/EHU); P. Langer (UROSTOCK, Germany); Lete, E. (UPV/EHU); Jiménez-Barbero, J. (CICBiogune); González-Díaz, H. (UPV/EHU), et al.

Conference organization | Editorial: MODECO-06: Molec. Diversity, Environ. Chem., and Economy Congress, Paris, France-Ohio, USA, 2021, Chairperson: Prof. González-Díaz, H.

MODECO-06: Molec. Diversity, Environ. Chem., and Economy Congress, Paris, France-Ohio, USA, 2021 - Conference organization

Co-Host Chairpersons: Graber, M. (CNRS/IEE, France); Ruiz-Mercado, G. (EPA, USA); Unsueta-Exeita, E. (PETRONOR); Ametzaga Arregi, I. (UPVEHU); Sanz-Sanchez, M.J. (BC3), Markandya, A. (BC3); Arrasate S. (UPV/EHU); González-Díaz, H. (UPV/EHU), et al.

Conference organization | Editorial: USEDAT-NEURODAT’21 IBRO-PERC Training Program, USEDAT-07: USA-Europe Data Analysis Training Congress, Cambridge, UK-Bilbao, Basque Country-Miami, USA, 2021, Chairperson: Prof. González-Díaz, H.

USEDAT-07: USA-Europe Data Analysis Training Congress, Cambridge, UK-Bilbao, Basque Country-Miami, USA, 2021 - Conference organization

Co-Host Chairpersons: Isasi, R. (UMiami, USA); Pérez-Riverol, Y. (EMBL-EI, UK); Svalastog, A.L. (HIOF, Norway), Quesada, D. (MDC, USA); González-Díaz, H. (UPV/EHU), et al.

Conference paper | MLB-LDLR: A machine learning model for predicting the pathogenicity of LDL receptor missense variants. 89th Eur. Athero. Soc. (EAS) Congress, Geneva, Switzerland, Atherosclerosis, 2021, 10.1016/j.atherosclerosis.2021.06.013

A. Larrea, S. Jebari-Benslaiman, U. Galicia, A. Benito, S. Arrasate, A. Cenarro, F. Civeira, H. González-Díaz

Invited talk | IFPTML Big Data Analysis in Medicinal Chemistry and Farmacoepidemiology, AIMEDIC-07: AI, Med. Info., & Biomed. Eng. Congress, Coruña, Spain-Carleton, Canada-Stanford, USA, 2021

AIMEDIC-08: AI, Med. Info., & Biomed. Eng. Congress, Coruña, Spain-Carleton, Canada-Stanford, USA, 2021 - Invited talk

González-Díaz, H.

Invited talk | NEURODAT21 IBRO-PERC Lecture on Chemoinformatics in Neurosciences, USEDAT-07: USA-Europe Data Analysis Training Congress, Cambridge, UK-Bilbao, Spain-Miami, USA, 2021

USE.DAT-07: USA-Europe Data Analysis Training Congress, Cambridge, UK-Bilbao, Spain-Miami, USA, 2021 - Invited talk

H. Gonzalez-Diaz

Poster presentation | Communication: Perturbation-Theory Machine Learning (PTML) Models for Predicting Metabolic Reaction Networks, MODECO-06: Molec. Diversity, Environ. Chem., and Economy Congress, Paris, France-Ohio, USA, 2021.

MODECO-06: Molec. Diversity, Environ. Chem., and Economy Congress, Paris, France-Ohio, USA, 2021 - Poster presentation

K. Diéguez-Santana, G.M. Casañola-Martin, J.R. Green, B. Rasulev, H. González-Díaz.

Poster presentation | Communication: PTML Study of Dual Antibacterial Drug–Nanoparticle (DADNP) Systems, NANOBIOMAT-07: Nanotech. & Mat. Sci. Congress, Birmingham & Portsmouth, UK-Jackson & Fargo, USA, 2021.

NANOBIOMAT-07: Nanotech. & Mat. Sci. Congress, Birmingham & Portsmouth, UK-Jackson & Fargo, USA, 2021. - Poster presentation

K. Diéguez-Santana, H. González-Díaz

Poster presentation | NAIF.PTML Approach to Artificial Intelligence (AI) Driven Chromosomics for Synthetic Biology. CHEMBIOMOL-07: Chem. Biol., Med. Chem., & Mol. Biol. Congress, Paris, France-Galveston, USA, 2021

CHEMBIOMOL-07: Chem. Biol., Med. Chem., & Mol. Biol. Congress, Paris, France-Galveston, USA, 2021 - Poster presentation

V.F. Quevedo-Tumailli and H. González-Díaz

Poster presentation | Communication: Big Data Database Information Fusion Problem in AI-guided Drug Discovery Full Product Life Cycle Analysis, CHEMBIOINFO-07: EJIBCE & Chem-Bioinfo. Congress Coimbra, Portugal-München, Germany-Ch. Hill, USA, 2021

CHEMBIOINFO-07: EJIBCE & Chem-Bioinfo. Congress Coimbra, Portugal-München, Germany-Ch. Hill, USA, 2021 - Poster presentation

V. Quevedo, B. Ortega-Tenezaca, H. González-Díaz

2020

Conference organization | EDITORIAL: NANOBIOMAT-06: Nanotech. & Mat. Sci. Congress, Jackson & Fargo, USA, 2020, Chairperson: Prof. González-Díaz, H.

NANOBIOMAT-06: Nanotech. & Mat. Sci. Congress, Birmingham & Portsmouth, UK-Jackson & Fargo, USA, 2020 - Conference organization

Co-Host Chairpersons: Rasulev, B. (NDSU, USA); Leszczynski, J. (JSU, USA); González-Díaz, H. (UPV/EHU), et al.

Conference organization | Editorial: The USINEWS-04 workshop

USINEWS-04: US-IN-EU Worldwide Science Workshop Series, UMN, Duluth, USA, 2020 - Conference organization

Suhbash C. Basak, UMN, Duluth, USA, and Humberto González-Díaz

Conference organization | Editorial: USEDAT-06 (Committee Chairperson): USA-Europe Data Analysis Training Program Workshop, UPV/EHU, Bilbao-MDC, Miami, USA, 2020

USEDAT-08: USA-Europe Data Analysis Training Program Workshop, UPV/EHU, Bilbao-MDC, Miami, USA, 2020 - Conference organization

Co-Host Chairpersons: D. Quesada, UDC, Miami, USA; T. Fletcher NLC, TX, USA; A. Pazos, UDC, Coruña, Spain, H. González-Díaz, UPVEHU, Basque Country, Spain

Conference organization | COMMITTEE: IWBBIO-08: In. Work-Conf. on Bioinfo. and Biomed. Eng., 30th September-2nd October, 2020, Granada, Spain

IWBBIO-08: In. Work-Conf. on Bioinfo. and Biomed. Eng., 30th September-2nd October, 2020, Granada, Spain - Conference organization

Steering Committee: Andrade, M.A. (UMainz, Germany); Ali, H.H. (UNebraska, USA); ... González-Díaz, H. (UPV/EHU), Pérez-Sánchez, H. (UCAM); Guerra, C. (GeorgiaTech, USA); Jenkinson, A. (Karolinska Institute, Sweden); Kapfer, C.E. (UReutlingen, Germany); Kiani, N.A. (EMBL-EBI, UK),... Chairpersons: Rojas, I. (UGR) & Ortuño, F. (UGR), et al.

Poster presentation | Designing nano-systems for anticancer purposes by applying Perturbation Theory Machine Learning (PTML) models, USEDAT (2020) doi: 10.3390/mol2net-06-06863

USEDAT-08: USA-Europe Data Analysis Training Congress, 2020 - Poster presentation

R. Santana, R. Zuluaga, P. Gañán, S. Arrasate, E. Onieva, H. González-Díaz

2019

Invited talk | IFPTML Models: from Medicinal Chemistry to Nanotechnology and Petrochemistry (Invited Talk), AIMEDIC-07: AI, Med. Info., & Biomed. Eng. Congress, Coruña, Spain-Carleton, Canada-Stanford, USA, 2019

AIMEDIC-07: AI, Med. Info., & Biomed. Eng. Congress, Coruña, Spain-Carleton, Canada-Stanford, USA, 2019 - Invited talk

González-Díaz, H.

2018

Conference organization | IWBBIO-06, STEERING COMMITTEE, GRANADA, SPAIN, 2018

6th International Work-Conference on Bioinformatics and Biomedical Engineering (IWBBIO) - Conference organization

Prof. I. Rojas (UGR Chairman), Dr. F. Ortuño (UGR), Dr. O Valenzuela (UDG), M.A. Andrade (Univ. of Mainz, Germany), H.H. Ali (Univ. of Nebraska, USA), O. Baños (Univ. of Twente, Netherlands), ... H. González-Díaz (UPV/EHU)

Conference organization | BIOCHEMPHYS-01 (Committee Chairperson): Workshop on Med. Chem., Biotech., and Phys. Chem., CNAM, Paris, France, 2018

BIOCHEMPHYS-01: Workshop on Med. Chem., Biotech., and Phys. Chem., CNAM, Paris, France, 2018 - Conference organization

Chairpersons: Prof. M. Sylla (CNAM, París), Prof. González-Díaz H. (UPV/EHU, Ikerbasque)

Conference organization | USINEWS-02, CHAIRPERSON & SCIENTIFIC COMMITTEE, UMN, MINNESOTA, USA

USINEWS-02: US-EU-IN Workshop on Multidisciplinary Sciences, UMN, Duluth, USA, 2018 - Conference organization

Chairpersons: Prof. S.C. Basak (UMN, USA); Prof. A. Dubey (NSIT, New Delhi, India); Prof. K. Roy (JU, India); Dr. S. Khader (Northwell Health, NY, USA); Prof. González-Díaz H. (UPV/EHU, Ikerbasque)

Conference organization | WRSAMC-03, CHAIRPERSON & SCIENTIFIC COMMITTEE, UFPB, PARAIBA, BRAZIL

WRSAMC-03: Workshop in Medicinal Chemistry, UFPB, Paraiba, Brazil, 2018 - Conference organization

Chairpersons: Prof. M.T. Scotti (UFPB), Prof. González-Díaz H. (UPV/EHU, Ikerbasque)

Conference organization | SRI-10, CHAIRPERSON & SCIENTIFIC COMMITTEE, STU-MDC, MIAMI, USA, 2018

SRI-10: The 10th Summer Research Symposium - Conference organization

Prof. Prof. D. Quesada (MDC, Chairperson), Prof. H. Gonzalez-Díaz (UPV/EHU, Advisory Chair)

Conference organization | WCUCW-02, CHAIRPERSON & SCIENTIFIC COMMITTEE, WCU, MIAMI, USA, 2018

WCUCW-02: West Coast University Capstone Workshop, WCU, Miami, USA, 2018 - Conference organization

Prof. T Fletcher (WCU), Prof. M. Cruz-Monteagudo (WCU), Prof. H. González-Díaz

Conference organization | EJIBCE-02, CHAIRPERSON & SCIENTIFIC COMMITTEE, UPORTO, PORTUGAL, 2018

EJIBCE-02: Meeting of Young Researchers in Structural Computational Biology, Porto, Portugal, 2018 - Conference organization

Dr. I. Moreira (UPORTO), Dr. S.F. Sousa (UPORTO), Dr. N.S. Cerqueira (UPORTO), Prof. H. González-Díaz (UPV/EHU)

Conference organization | IWIMSM-02, CHAIRPERSON & SCIENTIFIC COMMITTEE, ICMOL, UV, UCV, VALENCIA, SPAIN, 2018

IWIMSM-02: Iberoamerican Workshop on Modelization and Simulation Methods, Valencia, Spain, 2018 - Conference organization

Prof. G. Castellano (UCV), Prof. F. Torrens (UV), Prof. H. González-Díaz

Conference organization | IWMEDIC-06, CHAIRPERSON & SCIENTIFIC COMMITTEE, UDC, CORUÑA, SPAIN

IWMEDIC-06: International Workshop in Medical Informatics, UDC, Coruña, Spain, 201 - Conference organization

Prof. A. Pazos (UDC), Prof. H. González-Díaz (UPV/EHU)

Invited talk | SDDN-10 (Opening Plenary Talk): PTML, Perturbation Theory Machine Learning; Multi-Output Models: from Medicinal Chemistry to Nanotechnology

X Spanish Drug Discovery Network (SDDN) Meeting, 2018 - Invited talk

González-Díaz H.

Invited talk | IWMEDIC-06 (Plenary Talk): PTMLIF, Perturbation Theory Machine Learning and Information Fusion

IWMEDIC-06: International Workshop in Medical Informatics, UDC, Coruña, Spain, 2018 - Invited talk

Prof. H. González-Díaz (UPV/EHU)

Poster presentation | USINEWS-02 (Communication): PTML: Perturbation-Theory Machine Learning notes

USEINWSCI-02 Workshop on Multidisciplinary Sciences, UMN, Duluth, USA, 2018 - Poster presentation

González-Díaz, H.

Poster presentation | EUROSCICON-05 (Proceeding): Implementing Sustainable Development Skills in Teaching Organic Chemistry Laboratory, Expert Opin Environ Biol, ISSN: 2325-9655, 2018, 7, 29

EuroSciCon Conference on Environmental Science and Engineering - Poster presentation

I. Montes Bageneta, S. Arrasate Gil, E. Anakabe Iturriaga, H. González-Díaz, M. Merino Maestre, U. Akesolo, S. López

2017

Conference organization | SRI-09, CHAIRPERSON & SCIENTIFIC COMMITTEE, STU-MDC, MIAMI, USA

SRI-09: The 9th Annual Undergraduate Summer Research Symposium of Saint Thomas University (STU), Miami Dade College (MDC), STEM-TRAC grant,September 16th, 2017 - Conference organization

Prof. Prof. D. Quesada (STU, Chairperson), Prof. H. Gonzalez-Díaz (UPV/EHU, Advisory Chair)

Conference organization | IWIMSM-01, CHAIRPERSON & SCIENTIFIC COMMITTEE, UCV, VALENCIA, SPAIN, 2017

IWIMSM-01: Iberoamerican Workshop on Modelization and Simulation, UCV, Valencia, Spain, Dec 15-20, 2017 - Conference organization

Chairpersons: Prof. G. Castellano (UCV), Prof. F. Torrens (UV, ICMol), Prof. H. Gpnzález-Díaz (UPV/EHU, Ikerbasque)

Conference organization | EJIBCE-01, CHAIRPERSON & SCIENTIFIC COMMITTEE, UC, COIMBRA, PORTUGAL, 2017

EJIBCE-01; Meeting of Young Researchers in Structural Computational Biology, UC, Coimbra, Portugal, 2017 - Conference organization

Dr. Irina Moreira (CNC, Univ. of Coimbra & Utrecht University, Chairperson), Dr. Rita Melo (Univ. of Coimbra, Chairperson), and Prof. H. González-Díaz (UPV/EHU, Advisory Chairperson)

Conference organization | ICBSM-02: CHAIRPERSON & SCIENTIFIC COMMITTEE, TALCA, CHILE, 2017

ICBSM-02: International Conference in Bioinformatics, Simulations and Modeling, UTALCA, Talca, Chile, 2017 - Conference organization

Prof. J. Alzate Morales (UTALCA), Prof. J. Caballero (UTALCA), ..., Prof. H. González-Díaz (UPV/EHU)

2016

Conference organization | iCBBE-10, ORGANIZING COMMITTEE, XI'AN, CHINA, 2016

10th International Conference on Bioinformatics and Biomedical Engineering (iCBBE) - Conference organization

TPC Manuchehr Soleimani (University of Bath, UK), Fengfeng Zhou (Chinese Academy of Sciences, China), Bin Chen (Xi’an Jiaotong University, China), Huabei Jiang (University of Florida), H Gonzalez-Diaz (IKERBASQUE, UPV/EHU), SQ Liu (Prof Northwestern Univ,

Conference organization | IWBBIO-04, STEERING COMMITTEE, GRANADA, SPAIN, 2016

4th International Work-Conference on Bioinformatics and Biomedical Engineering (IWBBIO) - Conference organization

Miguel A. Andrade, University of Mainz (Germany); Hesham H. Ali, University of Nebraska (EEUU); Alfredo Benso, Politecnico di Torino (Italy); Giorgio Buttazzo, Superior School Sant'Anna (Italy); Mario Cannataro, University Magna Graecia of Catanzaro (

Conference organization | MOL2NET-02, CHAIRMAN & HONOR COMMITTEE, BASEL, SWITZERLAND

MOL2NET 2016, International Conference on Multidisciplinary Sciences, 2nd edition - Conference organization

González-Diaz (Chairman); Prof E Lete and Prof N Sotomayor UPV/EHU; Prof FP Cossío IKERBASQUE President; Prof E Domínguez UPV/EHU-FCT Dean; Dr AB Reitz FCCDC CEO, USA; Prof J Chou, Harvard Med School, USA; Prof D Bonchev VCU, USA ...

Conference organization | IWMEDIC-04, ADVISORY COMMITTEE, CORUÑA, SPAIN, 2016

IWMEDIC2016 - IV International Workshop on Medical Imaging, Medical Coding, and Clinical Data Analysis 2016 - Conference organization

Chairman Prof A Pazos (University of Coruña), Prof. V Maojo García (Univ. Politecnica Madrid), Prof. CR Munteanu (UDC), Prof. H Gonzalez-Diaz (UPV/EHU, Ikerbasque)...

Conference organization | SRI-08, CHAIRPERSON & SCIENTIFIC COMMITTEE, MIAMI, USA

SRI-08: The 8th Annual Undergraduate Summer Research Symposium of Saint Thomas University (STU), Miami Dade College (MDC), STEM-TRAC grant,September 16th, 2016 - Conference organization

Prof. D. Quesada (Chairperson), Prof. H. Gonzalez-Díaz (Advisory Chair)

Conference organization | SUIWML-01, CHAIRPERSON & SCIENTIFIC COMMITTEE, SUDA, SOOCHOW, CHINA, 2016

SUIWML01: International Workshop on Machine Learning in Biomedicine, Soochow, China, 2016 - Conference organization

Prof. Quan Liu, Prof. Bairong Shen, Prof. Xiaoke Zhou, Prof. H. Gonzalez-Diaz

Poster presentation | ISGSB-17 (Communicatio): Dynamic optimization of pathway regulation reveals the unexploi ted potential of toxic intermediates as drug targets

ISGSB-17, International Study Group for Systems Biology, Jena, Germany, 2016 - Poster presentation

J. Ewald, M. Kötzing, M. Bartl, T. Dandekar, H. González?Díaz, C. Kaleta

Poster presentation | MOL2NET-02 (Communication): QSRR model of reactivity for Parham cyclization reactions, MOL2NET (2016) 2, doi: 10.3390/mol2net-02-a001

MOL2NET, International Conference on Multidisciplinary Sciences 15-15 December 2016; MDPI AG , 2016, A001 - Poster presentation

L. Simon-Vidal, S. Arrasate, N. Sotomayor, E. Lete, H. González-Díaz

Poster presentation | MOL2NET-02 (Communication): Artificial Neural Network Schedulers for Food Webs (2016) 2, doi: 10.3390/mol2net-02-05002

MOL2NET-02, International Conference on Multidisciplinary Sciences, MDPI AG, Basel, Switzerland, 2016 - Poster presentation

H. González-Díaz, A. Pazos, C.R. Munteanu, E. Barreiro

Poster presentation | SRI-08 (Editorial): Summer Research Symposium of Saint Thomas University, Miami, FL, USA, 2016, doi: 10.3390/mol2net-02-07001

SRI-08 Summer Research Symposium of Saint Thomas University, Miami, FL, USA - Poster presentation

H. González-Díaz, D. Quesada

2015

Conference organization | OMICS PROTEOM & BIOINF 2015 Organizing Committee

5th International Conference on Proteomics & Bioinformatics - Conference organization

A. Soldevila Founder & CEO Leanbio Barcelona, Spain; S. Sahasrabudhe, CEO Rines Therapeutics, USA; M.W. Qoronfleh, Director of Biotechnology Biomedical Research Institute, Qatar; M. von Bergen, Helmholtz Centre for Environmental Research; P. Derreumaux,

Conference organization | IWBBIO2015 STEERING COMMITTEE

3rd International Work-Conference on Bioinformatics and Biomedical Engineering (IWBBIO) - Conference organization

MA Andrade Univ of Mainz, Germany; AM Aransay CIC bioGUNE, Spain; M Cannataro UMGC, Italy; JM Carazo CNB, Spain; MG Claros Univ Malaga, Spain; J Dopazo CNIO, Spain; W Dubitzky Univ of Ulster, UK; JF Fontaine MDC, Germany; H Gonzalez-Diaz UPV/EHU, Spain;

Conference organization | IWMBI2015 Organizing Committee

International Workshop on Molecular and Biomedical Informatics - Conference organization

A Pazos (UDC), CR Munteanu (UDC), H Gonzalez-Diaz (UPV/EHU), M Loza (USC)

Conference organization | MOL2NET2015, CHAIRMAN & HONOR COMMITTEE

MOL2NET International Conference on Multidisciplinary Sciences - Conference organization

Prof H González-Diaz (Chairman); Prof E Lete and Prof N Sotomayor UPV/EHU; Prof FP Cossío IKERBASQUE President; Prof E Domínguez UPV/EHU-FCT Dean; Dr AB Reitz FCCDC CEO, USA; Prof J Chou, Harvard Med School, USA; Prof D Bonchev VCU, USA ...

Conference organization | iCBBE2015 Organizing Committee

9th International Conference on Bioinformatics and Biomedical Engineering, September 18-20, 2015 - Conference organization

Kuo-Chen Chou (Gordon Life Inst), James Chou (Harvard Medical School, USA), Shu Q Liu (Northwestern University, USA), Gonzalez-Diaz H (UPV/EHU), etc.

Conference paper | MOL2NET-01 (Communicaion): Bio-AIMS Chemoinformatics Web tools for proteins

MOL2NET International Conference on Multidisciplinary Sciences (Editorial), 15-30 nov, 2015 - Conference paper

C.R. Munteanu, H. González-Díaz, C. Fernandez-Lozano, J.A. Seoane Fernández, J.M. Vázquez-Naya, M. Loza, A. Pazos

Conference paper | MOL2NET-01 (Communication): Perturbation Theory Modeling of Intramolecular Carbolithiation Reactions.

MOL2NET International Conference on Multidisciplinary Sciences - Conference paper

Gómez-SanJuan, A.; Arrasate, S.; González-Díaz, H.; Sotomayor, N.; Lete, E.

Invited talk | IWMBI2015 Talk: Complex Networks in Chemoinformatics

IWMBI2015 - International Workshop on Molecular and Biomedical Informatics - Invited talk

Gonzalez-Diaz H.

Invited talk | IBCG2015 Talk: Chemoinformatics predictive models in Cancer research

IBCG2015 - II Investiación Biomédica del Cancer en Galicia - Invited talk

Gonzlaez-Diaz H.

Poster presentation | ISySyCat2015: Brønsted acid catalyzed enantioselective ?-amidoalkylation reactions: synthetic applications and computational multi-target QSRR methods

ISySyCat: International Symposium on Synthesis and Catalysis - Poster presentation

H. González-Díaz, N. Sotomayor, E. Lete, E. Aranzamendi

Poster presentation | XLVIII CNCF, Conference Poster: Model for Classification of ChEMBL Dataset of Anti-breast cancer Compounds According to Multiple Pharmacological Parameters

XLVIII Congreso Nacional de Ciencias Farmacéuticas y VI Congreso Internacional de Ciencias Farmacéuticas Cancún Quintana Roo, 06-09 Sept, 2015 - Poster presentation

Francisco Javier Prado Prado, Angel Gabriel Arguello Chan, Coraima Estrada González, Francisco Javier Aguirre Crespo, Alejandra Aguirre Crespo, Humberto González-Díaz

2013

Conference organization | iCBBE2013 Organizing Committee

iCBBE2013 - 7th International Conference on Bioinformatics and Biomedical Engineering - Conference organization

Gonzalez-Diaz H

Conference organization | Chemistry bordering Biology: highlights from the XXXIV Biennial Meeting of the RSEQ

RSEQ XXXIV Biennial Meeting - Conference organization

Prof. Goya P, CSIC (Editor), Prof. Martín-Santamaría S, CSIC (Editor), and IKERBASQUE Prof. Gonzalez-Diaz H, UPV/EHU (co-Editor-in-Chief)

Conference organization | INCOB2013 SCIENTIFC PROGRAMME COMMITTEE

12TH INTERNATIONAL CONFERENCE ON BIOINFORMATICS - Conference organization

B Shen (SUDA), L Chen (CAS), Z Sun (Tshingua Univ.), C Schonbach (KIT, Japan), S Ranghanatan (Macquarie Univ, Australia), ... H Gonzalez-Diaz (IKERBASQUE, UPV/EHU), et al.

Poster presentation | Computational model for multiplex assay of drug immunotoxicity in macrophage - study of the Anti-microbial G1 using flow cytometry. 1-30 nov. (2013) vol. 17, e001; doi:10.3390/ecsoc-17-e001

ECSOC 17: The 17th International Electronic Conference on Synthetic Organic Chemistry - Poster presentation

Tenorio-Borroto E, González-Díaz H, Prado-Prado FJ

Poster presentation | Using Spectral Moments to Predict In-Out Perturbations in the Synthetic Pathways involving Assymetric Catalysis of Intra-molecular Carbolithiations. ECSOC (2013) e024; doi:10.3390/ecsoc-17-e024

ECSOC 17: The 17th International Electronic Conference on Synthetic Organic Chemistry - Poster presentation

H Gonzalez-Diaz, S Arrasate, A Gómez-SanJuan, N Sotomayor, E Lete, A Speck-Planche and MNDS Cordeiro

Poster presentation | SEP2013 Poster: A QSPR-like model for multilocus genotype networks of Fasciola hepatica in northwest Spain

XVIII Congreso de la Sociedad Española de Parasitología - Poster presentation

S Vasquez-Prieto, H González-Díaz, E Paniagua, R Vilas, and F Ubeira