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Garbage in, garbage out: how reliable training data improved a virtual screening approach against SARS-CoV-2 MPro.
Ruatta SM, Prada Gori DN, Fló Díaz M, Lorenzelli F, Perelmuter K, Alberca LN, Bellera CL, Medeiros A, López GV, Ingold M, Porcal W, Dibello E, Ihnatenko I, Kunick C, Incerti M, Luzardo M, Colobbio M, Ramos JC, Manta E, Minini L, Lavaggi ML, Hernández P, Šarlauskas J, Huerta García CS, Castillo R, Hernández-Campos A, Ribaudo G, Zagotto G, Carlucci R, Medrán NS, Labadie GR, Martinez-Amezaga M, Delpiccolo CML, Mata EG, Scarone L, Posada L, Serra G, Calogeropoulou T, Prousis K, Detsi A, Cabrera M, Alvarez G, Aicardo A, Araújo V, Chavarría C, Mašič LP, Gantner ME, Llanos MA, Rodríguez S, Gavernet L, Park S, Heo J, Lee H, Paul Park KH, Bollati-Fogolín M, Pritsch O, Shum D, Talevi A, Comini MA. Ruatta SM, et al. Among authors: huerta garcia cs. Front Pharmacol. 2023 Jun 22;14:1193282. doi: 10.3389/fphar.2023.1193282. eCollection 2023. Front Pharmacol. 2023. PMID: 37426813 Free PMC article.
Structure-Activity Relationship of N-Phenylthieno[2,3-b]pyridine-2-carboxamide Derivatives Designed as Forkhead Box M1 Inhibitors: The Effect of Electron-Withdrawing and Donating Substituents on the Phenyl Ring.
Huerta-García CS, Pérez DJ, Velázquez-Martínez CA, Tabatabaei Dakhili SA, Romo-Mancillas A, Castillo R, Hernández-Campos A. Huerta-García CS, et al. Pharmaceuticals (Basel). 2022 Feb 24;15(3):283. doi: 10.3390/ph15030283. Pharmaceuticals (Basel). 2022. PMID: 35337081 Free PMC article.
Chemoinformatics-based enumeration of chemical libraries: a tutorial.
Saldívar-González FI, Huerta-García CS, Medina-Franco JL. Saldívar-González FI, et al. Among authors: huerta garcia cs. J Cheminform. 2020 Oct 27;12(1):64. doi: 10.1186/s13321-020-00466-z. J Cheminform. 2020. PMID: 33372622 Free PMC article.