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Bond-based bilinear indices for computational discovery of novel trypanosomicidal drug-like compounds through virtual screening
ArticleAbstract: Two-dimensional bond-based bilinear indices and linear discriminant analysis are used in this reportPalabras claves:Bond-based bilinear indices, In vitro cytotoxicity, LDA-assisted QSAR model, Trypanosomicidal, Virtual ScreeningAutores:Abad C., Del Toro-Cortés O., García-Trevijano J.A.E., Garit J., Gerardo M. Casañola-Martin, Gómez-Barrio A., Rojas-De-Arias A., Rolón M.S., Torrens F., Vega M.C., Yovani Marrero-PonceFuentes:scopusA rational workflow for sequential virtual screening of chemical libraries on searching for new tyrosinase inhibitors
ArticleAbstract: The tyrosinase is a bifunctional, copper-containing enzyme widely distributed in the phylogenetic trPalabras claves:Drug-likeness filtering, Molecular docking, QSAR modeling, Similarity searching, Tyrosinase inhibitor, Virtual ScreeningAutores:Abad C., Gerardo M. Casañola-Martin, Khan M.T.H., Rescigno A., Thu H.L.T., Yovani Marrero-PonceFuentes:scopusIdentification In Silico and In Vitro of Novel Trypanosomicidal Drug-Like Compounds
ArticleAbstract: Atom-based bilinear indices and linear discriminant analysis are used to discover novel trypanosomicPalabras claves:Anti-epimastigote elimination, Atom-based bilinear indices, Cytotoxicity, TRYPANOSOMA CRUZI, Trypanosomicidal, Virtual ScreeningAutores:Abad C., Del Toro-Cortés O., García-Trevijano J.A.E., Garit J., Gómez-Barrio A., Kouznetsov V.V., Puentes C.O., Rolón M.S., Romero Bohórquez A.R., Torrens F., Vega M.C., Yovani Marrero-PonceFuentes:googlescopusPbkp_rediction of ADME properties, Part 1: Classification models to pbkp_redict Caco-2 cell permeability using atom-based bilinear indices
ArticleAbstract: The pbkp_rediction of the permeability through cultured Caco-2 cells (an often-used in vitro model fPalabras claves:'In silico' modelling, Atom-based bilinear indices, Caco-2 cell, Computational ADME, Human intestinal absorption, Virtual ScreeningAutores:Abad C., Cañizares-Carmenate Y., Garit J., Torrens F., Yovani Marrero-PonceFuentes:googlescopus