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Current Pharmaceutical Design(1)
Current Topics in Medicinal Chemistry(1)
Journal of Biomolecular Screening(1)
Methodologies and Applications for Chemoinformatics and Chemical Engineering(1)
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Farmacología y terapéutica(4)
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scopus(4)
Atom- and bond-based 2D TOMOCOMD-CARDD approach and ligand-based virtual screening for the drug discovery of new tyrosinase inhibitors
ArticleAbstract: Two-dimensional atom- and bond-based TOMOCOMD-CARDD descriptors and linear discriminant analysis (LDPalabras claves:Dicoumarin, LDA-Based QSAR Model, Ligand-based virtual screening, TOMOCOMD-CARDD descriptor, Tyrosinase-inhibitor compoundAutores:Gerardo M. Casañola-Martin, Pérez-Giménez F., Rescigno A., Tareq Hassan Khan M., Torrens F., 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:scopusLigand-based computer-aided discovery of tyrosinase inhibitors. applications of the TOMOCOMD-CARDD method to the elucidation of new compounds
ArticleAbstract: In this review an overview of the application of computational approaches is given. Specifically, thPalabras claves:Ligand-Based Virtual Screening (LBVS), Quantitative Structure-Activity relationship (QSAR), ToMoCoMD-CARDD, Tyrosinase inhibitorAutores:Abad C., Gerardo M. Casañola-Martin, Khan M.T.H., Rescigno A., Torrens F., Yovani Marrero-PonceFuentes:scopusRetrained classification of tyrosinase inhibitors and "In Silico" potency estimation by using atom-type linear indices: A powerful tool for speed up the discovery of leads
Book PartAbstract: In this paper, the authors present an effort to increase the applicability domain (AD) by means of rPalabras claves:Autores:Abad C., García-Domenech R., Gerardo M. Casañola-Martin, Khan M.T.H., Rescigno A., Thu H.L.T., Torrens F., Yovani Marrero-PonceFuentes:scopus