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Unveiling Novel Urease Inhibitors for Helicobacter pylori: A Multi-Methodological Approach from Virtual Screening and ADME to Molecular Dynamics Simulations.
Valenzuela-Hormazabal P, Sepúlveda RV, Alegría-Arcos M, Valdés-Muñoz E, Rojas-Pérez V, González-Bonet I, Suardíaz R, Galarza C, Morales N, Leddermann V, Castro RI, Benso B, Urra G, Hernández-Rodríguez EW, Bustos D. Valenzuela-Hormazabal P, et al. Among authors: hernandez rodriguez ew. Int J Mol Sci. 2024 Feb 6;25(4):1968. doi: 10.3390/ijms25041968. Int J Mol Sci. 2024. PMID: 38396647 Free PMC article.
Machine learning approach to discovery of small molecules with potential inhibitory action against vasoactive metalloproteases.
Cañizares-Carmenate Y, Mena-Ulecia K, MacLeod Carey D, Perera-Sardiña Y, Hernández-Rodríguez EW, Marrero-Ponce Y, Torrens F, Castillo-Garit JA. Cañizares-Carmenate Y, et al. Among authors: hernandez rodriguez ew. Mol Divers. 2022 Jun;26(3):1383-1397. doi: 10.1007/s11030-021-10260-0. Epub 2021 Jul 3. Mol Divers. 2022. PMID: 34216326
BitClust: Fast Geometrical Clustering of Long Molecular Dynamics Simulations.
González-Alemán R, Hernández-Castillo D, Rodríguez-Serradet A, Caballero J, Hernández-Rodríguez EW, Montero-Cabrera L. González-Alemán R, et al. J Chem Inf Model. 2020 Feb 24;60(2):444-448. doi: 10.1021/acs.jcim.9b00828. Epub 2019 Nov 6. J Chem Inf Model. 2020. PMID: 31651166
Multi-omics data integration approaches for precision oncology.
Correa-Aguila R, Alonso-Pupo N, Hernández-Rodríguez EW. Correa-Aguila R, et al. Among authors: hernandez rodriguez ew. Mol Omics. 2022 Jul 11;18(6):469-479. doi: 10.1039/d1mo00411e. Mol Omics. 2022. PMID: 35470819 Review.
RCDPeaks: memory-efficient density peaks clustering of long molecular dynamics.
Platero-Rochart D, González-Alemán R, Hernández-Rodríguez EW, Leclerc F, Caballero J, Montero-Cabrera L. Platero-Rochart D, et al. Among authors: hernandez rodriguez ew. Bioinformatics. 2022 Mar 28;38(7):1863-1869. doi: 10.1093/bioinformatics/btac021. Bioinformatics. 2022. PMID: 35020783
19 results