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)

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)

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)

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)

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)