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Computer-aided linear modeling employing QSAR for drug discovery
ReviewAbstract: Quantitative structure-activity relationship (QSAR) is a computational process that relates the chemPalabras claves:biological activity, Computer software, pbkp_rediction, QSARAutores:Brown S.A., Castro E.A., Ibezim E.C., Ibezim N.E., Mullen L.M.A., Onyishi I.V., Pablo R. DuchowiczFuentes:scopusAtom, 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:googlescopusA new search algorithm for QSPR/QSAR theories: Normal boiling points of some organic molecules
ArticleAbstract: We test a new algorithm for the search of an optimal subset of molecular descriptors from a large sePalabras claves:Autores:Castro E.A., Fernandez F.M., Gonzalez M.P., Pablo R. DuchowiczFuentes:scopusApplication of a novel ranking approach in QSPR-QSAR
ArticleAbstract: In this study we present a simple algorithm based on the Partial Order Ranking (POR) technique whichPalabras claves:molecular descriptor, Normal boiling point, Partial order ranking, QSPR-QSARAutores:Castro E.A., Fernandez F.M., Pablo R. DuchowiczFuentes:scopusApplication of the replacement method as novel variable selection in QSPR. 2. Soil sorption coefficients
ArticleAbstract: We pbkp_redict the soil sorption coefficients of 163 non-ionic organic pesticides performing a QSPRPalabras claves:Genetic Algorithms, K OC, Organic pesticide, QSPR Theory, Replacement methodAutores:Castro E.A., Morales-Helguera A., Natalia Dias Soeiro Cordeiro M., Pablo R. Duchowicz, Perez González M.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: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:googlescopusMaximum topological distances based indices as molecular descriptors for QSPR. V-modeling the free energy of hydrocarbons
ArticleAbstract: The Gibbs free energy for a set of 60 hydrocarbons is calculated on the basis of topological indicesPalabras claves:Autores:Castro E.A., Pablo R. Duchowicz, Siñani R.G., Toropov A.A.Fuentes:scopusModified and enhanced replacement method for the selection of molecular descriptors in QSAR and QSPR theories
ArticleAbstract: We improve a recently developed Replacement Method (RM) for the selection of an optimal set of molecPalabras claves:Full Search, Multivariable Linear Regression, QSPR-QSAR Studies, Replacement method, Simulated Annealing MethodologyAutores:Castro E.A., Fernandez F.M., Mercader A.G., Pablo R. DuchowiczFuentes:scopusQSPR modeling of enthalpies of formation from elements of coordination compounds by correlation weighting of nearest neighboring codes
ArticleAbstract: We have obtained the enthalpies of formation from elements of a representative set of 158 coordinatiPalabras claves:coordination compounds, Enthalpy of formation from elements, Nearest neighboring codes, optimization of correlation weights of local graph invariants, QSPRAutores:Castro E.A., Fernandez F.M., Nazarov A.U., Nesterova A.I., Pablo R. Duchowicz, Toropov A.A.Fuentes:scopus