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Atom, 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:googlescopusQuBiLs-MAS method in early drug discovery and rational drug identification of antifungal agents
ArticleAbstract: The QuBiLs-MAS approach is used for the in silico modelling of the antifungal activity of organic moPalabras claves:Atom-based quadratic indices, linear discriminant analysis, QSAR model, QuBiLs-MAS software, virtual screening, antifungal agentAutores:Acevedo-Barrios R., Echeverría-Díaz Y., García-Bernal M., Gerardo M. Casañola-Martin, Medina-Marrero R., Pérez-Giménez F., Stephen Jones Barigye, Torrens F., Yovani Marrero-PonceFuentes:scopusProtein 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