Mostrando 6 resultados de: 6
Subtipo de publicación
Article(6)
Publisher
International Journal of Molecular Sciences(2)
Bioorganic and Medicinal Chemistry(1)
Journal of Mathematical Chemistry(1)
Journal of Molecular Modeling(1)
Molecular Diversity(1)
Área temáticas
Ciencias de la computación(3)
Química física(2)
Química orgánica(2)
Farmacología y terapéutica(1)
Química analítica(1)
Bond-based linear indices of the non-stochastic and stochastic edge-adjacency matrix. 1. Theory and modeling of ChemPhys properties of organic molecules
ArticleAbstract: Novel bond-level molecular descriptors are proposed, based on linear maps similar to the ones definePalabras claves:2-Furylethylene derivative, Antibacterial activity, edge-adjacency matrix, Non-stochastic and stochastic bond-based linear index, octane isomers, Physicochemical property, QSPR study, Stochastic linear map, ToMoCoMD-CARDD softwareAutores:Echevería-Díaz Y., García-Domenech R., Garit J., Gerardo M. Casañola-Martin, Martínez-Albelo E.R., Pérez-Giménez F., Rodríguez-Borges J.E., Torrens F., Tygat J., Yovani Marrero-Ponce, Zaldivar V.R.Fuentes:scopus3D-Chiral quadratic indices of the 'molecular pseudographa's atom adjacency matrix' and their application to central chirality codification: Classification of ACE inhibitors and pbkp_rediction of σ-receptor antagonist activities
ArticleAbstract: Quadratic indices of the 'molecular pseudograph's atom adjacency matrix' have been generalized to coPalabras claves:3D-Chiral quadratic indices, Angiotesin-converting enzyme inhibitors, tomocomd-cardd Approach, σ-Receptor antagonistsAutores:Castro E.A., González‐díaz H., Torrens F., Yovani Marrero-Ponce, Zaldivar V.R.Fuentes:scopusNon-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:googlescopusTotal and local quadratic indices of the "molecular pseudograph's atom adjacency matrix". Application to pbkp_rediction of Caco-2 permeability of drugs
ArticleAbstract: The high interest in the pbkp_rediction of the intestinal absorption for New Chemical Entities (NCEsPalabras claves:Caco-2 cell, Drug Absorption, QSPerR, Quadratic Indices, TOMO-COMD SoftwareAutores:Montero-Cabrera L.A., Ofori E., Pérez M.A.C., Yovani Marrero-Ponce, Zaldivar V.R.Fuentes:googlescopus