Modeling Diamagnetic and Magnetooptic Properties of Organic Compounds with the TOSS-MODE Approach. - Ernesto Estrada; Yaquelin Gutierrez; Humberto González Díaz (J. Chem. Inf. Comput. Sci., 2000)

Markovian negentropies in bioinformatics. 1. A picture of footprints after the interaction of the HIV-1 -RNA packaging region with drugs. - Humberto González Díaz; Ronal Ramos de Armas; Reinaldo Molina Ruiz (Bioinform., 2003)

Symmetry considerations in Markovian chemicals 'in silico' design (MARCH-INSIDE) I: central chirality codification, classification of ACE inhibitors and prediction of sigma-receptor antagonist activities. - Humberto González Díaz; Ivan Hernández Sánchez; Eugenio Uriarte; Lourdes Santana (Comput. Biol. Chem., 2003)

What Are the Limits of Applicability for Graph Theoretic Descriptors in QSPR/QSAR? Modeling Dipole Moments of Aromatic Compounds with TOPS-MODE Descriptors. - Ernesto Estrada; Humberto González Díaz (J. Chem. Inf. Comput. Sci., 2003)

TOPS-MODE Based QSARs Derived from Heterogeneous Series of Compounds. Applications to the Design of New Herbicides. - Maykel Pérez González; Humberto González Díaz; Reinaldo Molina Ruiz; Miguel A. Cabrera; Ronal Ramos de Armas (J. Chem. Inf. Comput. Sci., 2003)

Designing Antibacterial Compounds through a Topological Substructural Approach. - Enrique Molina Pérez; Humberto González Díaz; Maykel Pérez González; Elismary Rodríguez; Eugenio Uriarte (J. Chem. Inf. Model., 2004)

Computational chemistry development of a unified free energy Markov model for the distribution of 1300 chemicals to 38 different environmental or biological systems. - Maykel Cruz-Monteagudo; Humberto González Díaz; Guillermín Agüero-Chapín; Lourdes Santana; Fernanda Borges; Elena Rosa Domínguez; Gianni Podda; Eugenio Uriarte (J. Comput. Chem., 2007)

2D-RNA-coupling numbers: A new computational chemistry approach to link secondary structure topology with biological function. - Humberto González Díaz; Guillermín Agüero-Chapín; Javier Varona; Reinaldo Molina Ruiz; Giovanna Delogu; Lourdes Santana; Eugenio Uriarte; Gianni Podda (J. Comput. Chem., 2007)

Computational chemistry comparison of stable/nonstable protein mutants classification models based on 3D and topological indices. - Humberto González Díaz; Yunierkis Pérez-Castillo; Gianni Podda; Eugenio Uriarte (J. Comput. Chem., 2007)

Computational chemistry approach to protein kinase recognition using 3D stochastic van der Waals spectral moments. - Humberto González Díaz; Liane Saíz-urra; Reinaldo Molina Ruiz; Yenny González-Díaz; Angeles Sánchez-González (J. Comput. Chem., 2007)

Unified QSAR and network-based computational chemistry approach to antimicrobials, part 1: Multispecies activity models for antifungals. - Humberto González Díaz; Francisco J. Prado-Prado (J. Comput. Chem., 2007)

QSAR model for alignment-free prediction of human breast cancer biomarkers based on electrostatic potentials of protein pseudofolding HP-lattice networks. - Santiago Vilar; Humberto González Díaz; Lourdes Santana; Eugenio Uriarte (J. Comput. Chem., 2008)

Comparative Study of Topological Indices of Macro/Supramolecular RNA Complex Networks. - Guillermín Agüero-Chapín; Agostinho Antunes; Florencio M. Ubeira; Kuo-Chen Chou; Humberto González Díaz (J. Chem. Inf. Model., 2008)

MMM-QSAR Recognition of Ribonucleases without Alignment: Comparison with an HMM Model and Isolation from Schizosaccharomyces pombe, Prediction, and Experimental Assay of a New Sequence. - Guillermín Agüero-Chapín; Humberto González Díaz; Gustavo de la Riva; Edrey Rodríguez; Aminael Sánchez-Rodríguez; Gianni Podda; Roberto I. Vazquez-Padrón (J. Chem. Inf. Model., 2008)

Computational chemistry study of 3D-structure-function relationships for enzymes based on Markov models for protein electrostatic, HINT, and van der Waals potentials. - Riccardo Concu; Gianni Podda; Eugenio Uriarte; Humberto González Díaz (J. Comput. Chem., 2009)

Unified QSAR & network-based computational chemistry approach to antimicrobials. II. Multiple distance and triadic census analysis of antiparasitic drugs complex networks. - Francisco J. Prado-Prado; Florencio M. Ubeira; Fernanda Borges; Humberto González Díaz (J. Comput. Chem., 2010)

Markov Entropy Centrality: Chemical, Biological, Crime, and Legislative Networks. - Cristian R. Munteanu; Julián Dorado; Alejandro Pazos Sierra; Francisco J. Prado-Prado; L. G. Pérez-Montoto; Santiago Vilar; Florencio M. Ubeira; Angeles Sánchez-Gonzaléz; Maykel Cruz-Monteagudo; Sonia Arrasate; Nuria Sotomayor; Esther Lete; et al. (Towards an Information Theory of Complex Networks, 2011)

New Markov-Autocorrelation Indices for Re-evaluation of Links in Chemical and Biological Complex Networks used in Metabolomics, Parasitology, Neurosciences, and Epidemiology. - Humberto González Díaz; Pablo Riera-Fernández (J. Chem. Inf. Model., 2012)

The Rücker-Markov invariants of complex Bio-Systems: Applications in Parasitology and Neuroinformatics. - Humberto González Díaz; Pablo Riera-Fernández; Alejandro Pazos; Cristian R. Munteanu (Biosyst., 2013)

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. - Humberto González Díaz; Diana María Herrera-Ibatá; Aliuska Duardo-Sánchez; Cristian R. Munteanu; Ricardo Alfredo Orbegozo-Medina; Alejandro Pazos (J. Chem. Inf. Model., 2014)

Modeling Complex Metabolic Reactions, Ecological Systems, and Financial and Legal Networks with MIANN Models Based on Markov-Wiener Node Descriptors. - Aliuska Duardo-Sánchez; Cristian R. Munteanu; Pablo Riera-Fernández; Antonio López-Díaz; Alejandro Pazos; Humberto González Díaz (J. Chem. Inf. Model., 2014)

Mapping chemical structure-activity information of HAART-drug cocktails over complex networks of AIDS epidemiology and socioeconomic data of U.S. counties. - Diana María Herrera-Ibatá; Alejandro Pazos; Ricardo Alfredo Orbegozo-Medina; Francisco Javier Romero-Durán; Humberto González Díaz (Biosyst., 2015)

Experimental study and Random Forest prediction model of microbiome cell surface hydrophobicity. - Yong Liu; Shaoxun Tang; Carlos Fernandez-Lozano; Cristian R. Munteanu; Alejandro Pazos; Yi-zun Yu; Zhiliang Tan; Humberto González Díaz (Expert Syst. Appl., 2017)

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. - Michael González-Durruthy; Luciane C. Alberici; Carlos Curti; Zeki Naal; David T. Atique-Sawazaki; José Manuel Vázquez-Naya; Humberto González Díaz; Cristian R. Munteanu (J. Chem. Inf. Model., 2017)

Perturbation Theory-Machine Learning Study of Zeolite Materials Desilication. - Vincent Blay; Toshiyuki Yokoi; Humberto González Díaz (J. Chem. Inf. Model., 2018)

Perturbation-Theory and Machine Learning (PTML) Model for High-Throughput Screening of Parham Reactions: Experimental and Theoretical Studies. - Lorena Simón-Vidal; Oihane García-Calvo; Uxue Oteo; Sonia Arrasate; Esther Lete; Nuria Sotomayor; Humberto González Díaz (J. Chem. Inf. Model., 2018)

QSAR-Co: An Open Source Software for Developing Robust Multitasking or Multitarget Classification-Based QSAR Models. - Pravin Ambure; Amit Kumar Halder; Humberto González Díaz; M. Natália Dias Soeiro Cordeiro (J. Chem. Inf. Model., 2019)

MitoTarget Modeling Using ANN-Classification Models Based on Fractal SEM Nano-Descriptors: Carbon Nanotubes as Mitochondrial F0F1-ATPase Inhibitors. - Michael González-Durruthy; Silvana Manske Nunes; Juliane Ventura-Lima; Marcos A. Gelesky; Humberto González Díaz; José Maria Monserrat; Riccardo Concu; M. Natália Dias Soeiro Cordeiro (J. Chem. Inf. Model., 2019)

Modeling Antibacterial Activity with Machine Learning and Fusion of Chemical Structure Information with Microorganism Metabolic Networks. - Deyani Nocedo-Mena; Carlos Cornelio; María del Rayo Camacho-Corona; Elvira Garza-González; Noemi Waksman de Torres; Sonia Arrasate; Nuria Sotomayor; Esther Lete; Humberto González Díaz (J. Chem. Inf. Model., 2019)

Prediction of Antileishmanial Compounds: General Model, Preparation, and Evaluation of 2-Acylpyrrole Derivatives. - Carlos Santiago; Bernabé Ortega-Tenezaca; Iratxe Barbolla; Brenda Fundora-Ortiz; Sonia Arrasate; María Auxiliadora Dea-Ayuela; Humberto González Díaz; Nuria Sotomayor; Esther Lete (J. Chem. Inf. Model., 2022)

Machine learning in antibacterial discovery and development: A bibliometric and network analysis of research hotspots and trends. - Karel Diéguez-Santana; Humberto González Díaz (Comput. Biol. Medicine, 2023)

Implementation of IFPTML Computational Models in Drug Discovery Against Flaviviridae Family. - Yendrek Velásquez-López; Andrea Ruiz-Escudero; Sonia Arrasate; Humberto González Díaz (J. Chem. Inf. Model., 2024)

From molecular mechanisms of prostate cancer to translational applications: based on multi-omics fusion analysis and intelligent medicine. - Shumin Ren; Jiakun Li; Julián Dorado; Alejandro Pazos Sierra; Humberto González Díaz; Aliuska Duardo-Sánchez; Bairong Shen (Health Inf. Sci. Syst., 2024)

MATEO: intermolecular α-amidoalkylation theoretical enantioselectivity optimization. Online tool for selection and design of chiral catalysts and products. - Paula Carracedo-Reboredo; Eider Aranzamendi; Shan He 004; Sonia Arrasate; Cristian R. Munteanu; Carlos Fernandez-Lozano; Nuria Sotomayor; Esther Lete; Humberto González Díaz (J. Cheminformatics, 2024)

IFPTML Multi-Output Model for Anti-Retroviral Compounds Including the Drug Structure and Target Protein Sequence Information. - Emilia Vásquez-Domínguez; Shan He 004; Carlos Santolaria; Sonia Arrasate; Humberto González Díaz (J. Chem. Inf. Model., 2025)