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)

Molecular dynamics and docking simulations as a proof of high flexibility in E. coli FabH and its relevance for accurate inhibitor modeling. - Yunierkis Pérez-Castillo; Matheus Froeyen; Miguel Ángel Cabrera-Pérez; Ann Nowé (J. Comput. Aided Mol. Des., 2011)

GA(M)E-QSAR: A Novel, Fully Automatic Genetic-Algorithm-(Meta)-Ensembles Approach for Binary Classification in Ligand-Based Drug Design. - Yunierkis Pérez-Castillo; Cosmin Lazar; Jonatan Taminau; Matheus Froeyen; Miguel Ángel Cabrera-Pérez; Ann Nowé (J. Chem. Inf. Model., 2012)

An alignment-free approach for eukaryotic ITS2 annotation and phylogenetic inference. - Guillermín Agüero-Chapín; Aminael Sánchez-Rodríguez; Pedro I. Hidalgo-Yanes; Yunierkis Pérez-Castillo; Reinaldo Molina Ruiz; Kathleen Marchal; Vítor V. Vasconcelos; Agostinho Antunes (IWBBIO, 2013)

CompScore: Boosting Structure-Based Virtual Screening Performance by Incorporating Docking Scoring Function Components into Consensus Scoring. - Yunierkis Pérez-Castillo; Stellamaris Sotomayor-Burneo; Karina Beatriz Jimenes Vargas; Mario González-Rodríguez 001; Maykel Cruz-Monteagudo; Vinicio Armijos-Jaramillo; M. Natália Dias Soeiro Cordeiro; Fernanda Borges; Aminael Sánchez-Rodríguez; Eduardo Tejera (J. Chem. Inf. Model., 2019)

Exploring Target Identification for Drug Design with K-Nearest Neighbors' Algorithm. - Karina Beatriz Jimenes Vargas; Yunierkis Pérez-Castillo; Eduardo Tejera; Cristian R. Munteanu (ICAISC (2), 2023)

From a coenzyme-like mechanism to homochirality. - Osmel Martín; Yoelsy Leyva; José Suárez-Lezcano; Yunierkis Pérez-Castillo; Yovani Marrero-Ponce (Biosyst., 2023)

Rethinking the applicability domain analysis in QSAR models. - José Ramón Mora; Edgar Márquez; Noel Pérez-Pérez; Ernesto Contreras-Torres; Yunierkis Pérez-Castillo; Guillermín Agüero-Chapín; Felix Martinez-Rios; Yovani Marrero-Ponce; Stephen J. Barigye (J. Comput. Aided Mol. Des., 2024)

Prediction of compound-target interaction using several artificial intelligence algorithms and comparison with a consensus-based strategy. - Karina Beatriz Jimenes Vargas; Alejandro Pazos; Cristian R. Munteanu; Yunierkis Pérez-Castillo; Eduardo Tejera (J. Cheminformatics, 2024)