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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:scopusAtom-based non-stochastic and stochastic bilinear indices: Application to QSPR/QSAR studies of organic compounds
ArticleAbstract: The recently introduced bilinear indices are applied to the QSAR/QSPR studies of heteroatomic molecuPalabras claves:Autores:Garit J., Gerardo M. Casañola-Martin, Oscar Martínez Santiago, Torrens F., Yovani Marrero-PonceFuentes:scopusBond-based 3D-chiral linear indices: Theory and QSAR applications to central chirality codification
ArticleAbstract: The recently introduced non-stochastic and stochastic bond-based linear indices are been generalizedPalabras claves:3D-QSAR, Angiotesin-converting enzyme inhibitor, Binding affinity steroid, Non-stochastic and stochastic bond-based 3D-chiral linear indices, σ-Receptor antagonistAutores:García-Domenech R., Garit J., Romero-Zaldivar V., Torrens F., Yovani Marrero-PonceFuentes:scopusBond-based linear indices in QSAR: Computational discovery of novel anti-trichomonal compounds
ArticleAbstract: Trichomonas vaginalis (Tv) is the causative agent of the most common, non-viral, sexually transmittePalabras claves:Bond-based linear indices, In vitro cytostatic and cytocidal activities, LDA-assisted QSAR model, ToMoCoMD-CARDD software, Trichomonacidal, Virtual ScreeningAutores:Arán V.J., García-Domenech R., García-Trevijano J.A.E., Gómez-Barrio A., Grau-Ábalo R.d.C., Julián-Ortiz J.V., Meneses-Marcel A., Montero A., Nogal-Ruiz J.J., Pereira D.M., Rivera-Borroto O.M., Torrens F., Vogel C., Yovani Marrero-PonceFuentes:googlescopus3D-chiral (2.5) atom-based TOMOCOMD-CARDD descriptors: Theory and QSAR applications to central chirality codification
ArticleAbstract: The history of the use of chiral descriptors in Quantitative structure-activity relationships (QSAR)Palabras claves:3D-QSAR, Angiotesin-converting enzyme inhibitors, Binding affinity of steroids, Non-Stochastic and Stochastic 3D-chiral (2.5) atom-based TOMOCOMD-CARDD descriptors, σ-Receptor antagonistsAutores:Castro E.A., Garit J., Rotondo R., Torrens F., Yovani Marrero-PonceFuentes:googlescopusA novel approach to pbkp_redict aquatic toxicity from molecular structure
ArticleAbstract: The main aim of the study was to develop quantitative structure-activity relationship (QSAR) modelsPalabras claves:Atom-based non-stochastic and stochastic linear index, multiple linear regression, Program TOMOCOMD-CARDD, QSAR, Tetrahymena pyriformisAutores:Escobar J., Garit J., Rotondo R., Torrens F., Yovani Marrero-PonceFuentes:googlescopusEstimation of ADME properties in drug discovery: Pbkp_redicting Caco-2 cell permeability using atom-based stochastic and non-stochastic linear indices
ArticleAbstract: The in vitro determination of the permeability through cultured Caco-2 cells is the most often-usedPalabras claves:'in silico' modeling, Atom-based linear indices, Caco-2 cells, Computational ADME, Dragon software, Human intestinal absorption, QSAR, Virtual ScreeningAutores:García-Domenech R., Garit J., Torrens F., Yovani Marrero-PonceFuentes:googlescopusNew antitrichomonal drug-like chemicals selected by bond (edge)-based TOMOCOMD-CARDD descriptors
ArticleAbstract: Bond-based quadratic indices, new TOMOCOMD-CARDD molecular descriptors, and linear discriminant analPalabras claves:Bond-based TOMOCOMD-CARDD quadratic indices, Cytostatic and cytocidal activity, LDA-Based QSAR Model, lead generation, Trichomonacidal, Virtual ScreeningAutores:Arán V.J., García-Trevijano J.A.E., Gómez-Barrio A., Grau-Ábalo R.d.C., Ibarra-Velarde F., Kouznetsov V.V., Machado-Tugores Y., Meneses-Marcel A., Montero A., Montero Pereira D., Nogal-Ruiz J.J., Ochoa Puentes C., Rivera-Borroto O.M., Romero Bohórquez A.R., Torrens F., Yovani Marrero-PonceFuentes:googlescopusNovel 2D TOMOCOMD-CARDD molecular descriptors: Atom-based stochastic and non-stochastic bilinear indices and their QSPR applications
ArticleAbstract: Novel atom-based molecular descriptors (MDs) based on a bilinear map similar to use defined in lineaPalabras claves:Genetic Algorithm, non-stochastic and stochastic atom-based bilinear indices, octane isomers, Physicochemical properties, QSPR model, ToMoCoMD-CARDD softwareAutores:García-Domenech R., Ortega-Broche S.E., Torrens F., Yovani Marrero-Ponce, Zaldivar V.R.Fuentes:googlescopus