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Chemometrics and Intelligent Laboratory Systems(1)
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Recent Trends on QSAR in the Pharmaeutical Perceptions(1)
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scopus(5)
A comparative study of nonlinear machine learning for the "in silico" depiction of tyrosinase inhibitory activity from molecular structure
ArticleAbstract: In the preset report, for the first time, support vector machine (SVM), artificial neural network (APalabras claves:Atom-based quadratic index, Machine learning technique, Multiple comparison test, Tyrosinase inhibitorAutores:Abad C., Cardoso G.C., Chávez M.D.C., García M.M., Gerardo M. Casañola-Martin, Morell Pérez C., Thu H.L.T., 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:scopusNovel 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:scopusQSAR models for tyrosinase inhibitory activity description applying modern statistical classification techniques: A comparative study
ArticleAbstract: Cluster analysis (CA), Linear and Quadratic Discriminant Analysis (L(Q)DA), Binary Logistic RegressiPalabras claves:Atom-based quadratic indices, Modern statistical methods, Multiple Comparison Procedures, ROC curve, ToMoCoMD-CARDD software, Tyrosinase inhibitorAutores:Abad C., Amilkar Puris, Cardoso G.C., Gerardo M. Casañola-Martin, Rescigno A., Thu H.L.T., Torrens F., Yovani Marrero-PonceFuentes:scopusQSAR-based CMs and TOMOCOMD-CARD approach for the discovery of new tyrosinase inhibitor chemicals
Book PartAbstract: Tyrosinase is an oxidoreductase enzyme (EC 1.14.18.1) involved in the two mainsteps of the biochemicPalabras claves:Quantitative Structure-Activity relationship (QSAR), ToMoCoMD-CARDD, Tyrosinase inhibitorAutores:Abad C., Gerardo M. Casañola-Martin, Khan M.T.H., Rescigno A., Thu H.L.T., Torrens F., Yovani Marrero-PonceFuentes:scopus