Mostrando 3 resultados de: 3
Filtros aplicados
Subtipo de publicación
Article(3)
Publisher
International Journal of Molecular Sciences(1)
Journal of Mathematical Chemistry(1)
Journal of Molecular Modeling(1)
Non-stochastic and stochastic linear indices of the molecular pseudograph's atom-adjacency matrix: A novel approach for computational in silico screening and "rational" selection of new lead antibacterial agents
ArticleAbstract: A novel approach (TOMOCOMD-CARDD) to computer-aided "rational" drug design is illustrated. This apprPalabras claves:Antibacterial activity, classification model, LDA-based QSAR, Non-stochastic and stochastic linear index, ToMoCoMD-CARDD softwareAutores:Abalo R.G., Castro E.A., García-Bernal M., Marrero R.M., Martinez Y., Torrens F., Yovani Marrero-Ponce, Zaldivar V.R.Fuentes: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:googlescopusNucleic acid quadratic indices of the "macromolecular graph's nucleotides adjacency matrix". Modeling of footprints after the interaction of paromomycin with the HIV-1 Ψ-RNA packaging region
ArticleAbstract: This report describes a new set of macromolecular descriptors of relevance to nucleic acid QSAR/QSPRPalabras claves:Footprinting, Nucleic Acid Quadratic Index, paromomycin, QSPR/QSAR, RNA HIV-1, TOMOCOMD-CANAR approachAutores:Castro E.A., De Armas R.R., González‐díaz H., Nodarse D., Torrens F., Yovani Marrero-Ponce, Zaldivar V.R.Fuentes:googlescopus