| De novo generation of hit-like molecules from gene expression signatures using artificial intelligence O Méndez-Lucio, B Baillif, DA Clevert, D Rouquié, J Wichard Nature Communications 11 (1), 1-10, 2020 | 271 | 2020 |
| The many roles of molecular complexity in drug discovery O Méndez-Lucio, JL Medina-Franco Drug Discovery Today 22 (1), 120-126, 2017 | 140 | 2017 |
| Polypharmacology modelling using proteochemometrics (PCM): recent methodological developments, applications to target families, and future prospects I Cortés-Ciriano, QU Ain, V Subramanian, EB Lenselink, O Méndez-Lucio, ... MedChemComm 6 (1), 24-50, 2015 | 130 | 2015 |
| A geometric deep learning approach to predict binding conformations of bioactive molecules O Méndez-Lucio, M Ahmad, EA del Rio-Chanona, JK Wegner Nature Machine Intelligence 3 (12), 1033-1039, 2021 | 128 | 2021 |
| Lysine harvesting is an antioxidant strategy and triggers underground polyamine metabolism V Olin-Sandoval, JSL Yu, L Miller-Fleming, MT Alam, S Kamrad, ... Nature, 1, 2019 | 120 | 2019 |
| Toward Drug Repurposing in Epigenetics: Olsalazine as a Hypomethylating Compound Active in a Cellular Context O Méndez‐Lucio, J Tran, JL Medina‐Franco, N Meurice, M Muller ChemMedChem 9 (3), 560-565, 2014 | 80 | 2014 |
| Molecular basis for benzimidazole resistance from a novel β-tubulin binding site model R Aguayo-Ortiz, O Méndez-Lucio, A Romo-Mancillas, R Castillo, ... Journal of Molecular Graphics and Modelling 45, 26-37, 2013 | 75 | 2013 |
| Synthesis and antiprotozoal activity of novel 2-{[2-(1H-imidazol-1-yl) ethyl] sulfanyl}-1H-benzimidazole derivatives J Pérez-Villanueva, A Hernández-Campos, L Yépez-Mulia, ... Bioorganic & medicinal chemistry letters 23 (14), 4221-4224, 2013 | 68 | 2013 |
| Discovery and development of DNA methyltransferase inhibitors using in silico approaches JL Medina-Franco, O Méndez-Lucio, A Dueñas-González, J Yoo Drug discovery today 20 (5), 569-577, 2015 | 62 | 2015 |
| Towards the identification of the binding site of benzimidazoles to β-tubulin of Trichinella spiralis: insights from computational and experimental data R Aguayo-Ortiz, O Méndez-Lucio, JL Medina-Franco, R Castillo, ... Journal of Molecular Graphics and Modelling 41, 12-19, 2013 | 55 | 2013 |
| Chemoinformatic expedition of the chemical space of fungal products M González-Medina, FD Prieto-Martínez, JJ Naveja, O Méndez-Lucio, ... Future Medicinal Chemistry 8 (12), 1399-1412, 2016 | 51 | 2016 |
| One Drug for Multiple Targets: A Computational Perspective O Méndez-Lucio, JJ Naveja, H Vite-Caritino, FD Prieto-Martínez, ... Journal of the Mexican Chemical Society 60 (3), 2016 | 43 | 2016 |
| The interplay between molecular modeling and chemoinformatics to characterize protein–ligand and protein–protein interactions landscapes for drug discovery JL Medina-Franco, O Méndez-Lucio, K Martinez-Mayorga Advances in protein chemistry and structural biology 96, 1-37, 2014 | 42 | 2014 |
| Data-driven approaches used for compound library design, hit triage and bioactivity modeling in high-throughput screening S Paricharak, O Méndez-Lucio, AC Ravindranath, A Bender, AP IJzerman, ... Briefings in Bioinformatics, bbw105, 2016 | 41 | 2016 |
| Identifying activity cliff generators of PPAR ligands using SAS maps O Méndez‐Lucio, J Pérez‐Villanueva, R Castillo, JL Medina‐Franco Molecular Informatics 31 (11‐12), 837-846, 2012 | 40 | 2012 |
| Modelling ligand selectivity of serine proteases using integrative proteochemometric approaches improves model performance and allows the multi-target dependent interpretation … QU Ain, O Méndez-Lucio, IC Ciriano, T Malliavin, GJP van Westen, ... Integrative Biology 6 (11), 1023-1033, 2014 | 39 | 2014 |
| A chemical space odyssey of inhibitors of histone deacetylases and bromodomains FD Prieto-Martínez, E Fernández-de Gortari, O Méndez-Lucio, ... RSC Advances 6 (61), 56225-56239, 2016 | 36 | 2016 |
| Design, synthesis and evaluation of semi-synthetic triazole-containing caffeic acid analogues as 5-lipoxygenase inhibitors D De Lucia, O Méndez Lucio, B Musio, A Bender, M Listing, S Dennhardt, ... European Journal of Medicinal Chemistry 101, 573–583, 2015 | 34 | 2015 |
| Rationalization of activity cliffs of a sulfonamide inhibitor of DNA methyltransferases with induced-fit docking JL Medina-Franco, O Méndez-Lucio, J Yoo International journal of molecular sciences 15 (2), 3253-3261, 2014 | 31 | 2014 |
| Analyzing Multitarget Activity Landscapes Using Protein–Ligand Interaction Fingerprints: Interaction Cliffs O Méndez-Lucio, AJ Kooistra, C Graaf, A Bender, JL Medina-Franco Journal of chemical information and modeling 55 (2), 251-262, 2015 | 30 | 2015 |
