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Bioorganic and Medicinal Chemistry(2)
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Atom, atom-type, and total linear indices of the "molecular pseudograph's atom adjacency matrix": Application to QSPR/QSAR studies of organic compounds
ArticleAbstract: In this paper we describe the application in QSPR/QSAR studies of a new group of molecular descriptoPalabras claves:2-furylethylene, Alkyl-alcohol, QSAR, QSPR, ToMoCoMD-CARDD, Total and local linear indicesAutores:Castro E.A., Garit J., Romero-Zaldivar V., Torrens F., Yovani Marrero-PonceFuentes:googlescopusAtom, atom-type, and total nonstochastic and stochastic quadratic fingerprints: A promising approach for modeling of antibacterial activity
ArticleAbstract: The TOpological MOlecular COMputer Design (TOMOCOMD-CARDD) approach has been introduced for the clasPalabras claves:Antibacterial activity, classification model, LDA-based QSAR, Nonstochastic and stochastic quadratic indices, ToMoCoMD-CARDD softwareAutores:Castro E.A., Martinez Y., Medina-Marrero R., Romero-Zaldivar V., Torrens F., Yovani Marrero-PonceFuentes:googlescopusBond-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:scopusA new topological descriptors based model for pbkp_redicting intestinal epithelial transport of drugs in caco-2 cell culture
ArticleAbstract: Purpose: Quantitative Structure-Permeability Relationships (QSPerR) of the intestinal permeability aPalabras claves:Autores:González‐díaz H., Pérez M.A.C., Romero-Zaldivar V., Torrens F., Yovani Marrero-PonceFuentes:googlescopusProtein linear indices of the 'macromolecular pseudograph α-carbon atom adjacency matrix' in bioinformatics. Part 1: Pbkp_rediction of protein stability effects of a complete set of alanine substitutions in Arc repressor
ArticleAbstract: A novel approach to bio-macromolecular design from a linear algebra point of view is introduced. A pPalabras claves:Alanine-Substitution Mutant, arc repressor, Protein linear indices, Protein stability, QSAR, TOMOCOMD-CAMPS softwareAutores:Castro E.A., Garit J., Medina-Marrero R., Romero-Zaldivar V., Torrens F., Yovani Marrero-PonceFuentes:googlescopusProtein quadratic indices of the "macromolecular pseudograph's α-carbon atom adjacency matrix". 1. Pbkp_rediction of Arc repressor alanine-mutant's stability
ArticleAbstract: This report describes a new set of macromolecular descriptors of relevance to protein QSAR/QSPR studPalabras claves:Alanine-Substitution Mutant, arc repressor, Protein Quadratic Indices, Protein stability, QSPR, TOMOCOMD softwareAutores:Castro E.A., González‐díaz H., Medina-Marrero R., Ramos De Armas R., Romero-Zaldivar V., Torrens F., Yovani Marrero-PonceFuentes:googlescopus