José Luís Velázquez‐Libera

LigRMSD: a web server for automatic structure matching and RMSD calculations among identical and similar compounds in protein-ligand docking

José Luís Velázquez‐Libera, Fabio Durán-Verdugo, Alejandro Valdés-Jiménez et al. · Bioinformatics · 2020 · 169 citations · Full text

Testing Affordable Strategies for the Computational Study of Reactivity in Cysteine Proteases: The Case of SARS-CoV-2 3CL Protease Inhibition

Carlos A. Ramos‐Guzmán, José Luís Velázquez‐Libera, J. Javier Ruiz‐Pernía et al. · Journal of Chemical Theory and Computation · 2022 · 25 citations · Full text

Engineering, Protein Assembly, Protease Inhibition +19

Estimation of 2D autocorrelation descriptors and 2D Monte Carlo descriptors as a tool to build up predictive models for acetylcholinesterase (AChE) inhibitory activity

José Luís Velázquez‐Libera, Julio Caballero, Alla P. Toropova et al. · Chemometrics and Intelligent Laboratory Systems · 2018 · 23 citations

Monte Carlo Descriptors, Drug Target, Computational Neuroscience +11

Docking, Interaction Fingerprint, and Three-Dimensional Quantitative Structure–Activity Relationship (3D-QSAR) of Sigma1 Receptor Ligands, Analogs of the Neuroprotective Agent RC-33

José Luís Velázquez‐Libera, Giacomo Rossino, Carlos Navarro‐Retamal et al. · Frontiers in Chemistry · 2019 · 19 citations · Full text

Drug Target, Sigma1 Receptor Ligands, Molecular Biology +18

Structural Requirements of N-alpha-Mercaptoacetyl Dipeptide (NAMdP) Inhibitors of Pseudomonas Aeruginosa Virulence Factor LasB: 3D-QSAR, Molecular Docking, and Interaction Fingerprint Studies

José Luís Velázquez‐Libera, Juliana A. Murillo-López, Alexander F. de la Torre et al. · International Journal of Molecular Sciences · 2019 · 15 citations · Full text