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A 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:scopusAnalysis of proteasome inhibition prediction using atom-based quadratic indices enhanced by machine learning classification techniques
ArticleAbstract: In this work the use of 2D atom-based quadratic indices is shown in the prediction of proteasome inhPalabras claves:Atom-based quadratic index, Classification and regression model, Machine learning, Proteasome inhibition, QSAR, ToMoCoMD-CARDD softwareAutores:Abad C., Garit J., Gerardo M. Casañola-Martin, Pérez-Giménez F., Thu H.L.T., Torrens F., Yovani Marrero-PonceFuentes:scopusTyrosinase enzyme: 1. An overview on a pharmacological target
ArticleAbstract: The tyrosinase enzyme (EC 1.14.18.1) is an oxidoreductase inside the general enzyme classification aPalabras claves:Hyperpigmentation, melanin, Molecular mechanism, Structure, TyrosinaseAutores:Abad C., Garit J., Gerardo M. Casañola-Martin, Khan M.T.H., Rescigno A., Thu H.L.T., Torrens F., Yovani Marrero-PonceFuentes:scopusPrediction of ADME properties, Part 1: Classification models to predict Caco-2 cell permeability using atom-based bilinear indices
ArticleAbstract: The prediction of the permeability through cultured Caco-2 cells (an often-used in vitro model for dPalabras 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