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scopus(9)
Bond-based 2D Quadratic fingerprints in QSAR studies: Virtual and in vitro tyrosinase inhibitory activity elucidation
ArticleAbstract: In this report, we show the results of quantitative structure-activity relationship (QSAR) studies oPalabras claves:Bond-based quadratic indices, LDA-Based QSAR Model, lignan, ToMoCoMD-CARDD software, Tyrosinase inhibitorAutores:Abad C., Gerardo M. Casañola-Martin, Khan M.T.H., Khan S., Pérez-Jiménez F., Rescigno A., Torrens F., Yovani Marrero-PonceFuentes:scopusA 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:scopusDragon method for finding novel tyrosinase inhibitors: Biosilico identification and experimental in vitro assays
ArticleAbstract: QSAR (quantitative structure-activity relationship) studies of tyrosinase inhibitors employing DragoPalabras claves:Bipiperidine series, dragon descriptor, LDA-Based QSAR Model, Tyrosinase inhibitor, Virtual ScreeningAutores:Ather A., Gerardo M. Casañola-Martin, Khan K., Khan M.T.H., Rotondo R., Torrens F., 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: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: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:scopusTOMOCOMD-CARDD descriptors-based virtual screening of tyrosinase inhibitors: Evaluation of different classification model combinations using bond-based linear indices
ArticleAbstract: A new set of bond-level molecular descriptors (bond-based linear indices) are used here in QSAR (quaPalabras claves:Ethylsteroid compounds, LDA-Based QSAR Model, Ligand-based virtual screening, Non-stochastic and stochastic bond-based linear indices, ToMoCoMD-CARDD software, Tyrosinase inhibitorAutores:Ather A., Gerardo M. Casañola-Martin, Khan M.T.H., Rotondo R., Sultan S., Torrens F., Yovani Marrero-PonceFuentes:scopus