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Methodologies and Applications for Chemoinformatics and Chemical Engineering(1)
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scopus(3)
Novel coumarin-based tyrosinase inhibitors discovered by OECD principles-validated QSAR approach from an enlarged, balanced database
ArticleAbstract: The present work is devoted to the development and application of a multi-agent Quantitative StructuPalabras claves:Atom-based bilinear index, coumarin, In silico identification, In vitro corroboration, linear discriminant analysis, OECD principle, QSAR model, ToMoCoMD-CARDD software, Tyrosinase inhibitorAutores:Abad C., Gerardo M. Casañola-Martin, Parmar V.S., Rescigno A., Saso L., Thu H.L.T., Torrens F., Yovani Marrero-PonceFuentes:scopusVanilloid Derivatives as Tyrosinase Inhibitors Driven by Virtual Screening-Based QSAR Models
ArticleAbstract: A number of vanilloids have been tested as tyrosinase inhibitors using Ligand-Based Virtual ScreeninPalabras claves:Ligand-Based Virtual Screening (LBVS), Quantitative Structure-Activity relationship (QSAR), Tyrosinase inhibitionAutores:Gerardo M. Casañola-Martin, Rescigno A., Sanjust E., Yovani Marrero-Ponce, Zucca P.Fuentes: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