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scopus(18)
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:scopusA 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:scopusEncoding alternatives for the pbkp_rediction of polyacrylates glass transition temperature by quantitative structure-property relationships
ArticleAbstract: The glass transition temperature, Tg, is one of the most important properties of amorphous polymers.Palabras claves:Computational techniques, computer modeling and simulation, Glass transitions, polymersAutores:Mercader A.G., Pablo R. DuchowiczFuentes:scopusDifferent encoding alternatives for the pbkp_rediction of halogenated polymers glass transition temperature by quantitative structure–property relationships
ArticleAbstract: The glass transition temperature, Tg, is one of the most important properties of amorphous polymers.Palabras claves:Computational techniques, computer modeling and simulation, Glass transitions, halogenated polymers, QSPRAutores:Bacelo D.E., Mercader A.G., Pablo R. DuchowiczFuentes:scopusMaximum 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:scopusLinear and non-linear relationships mapping the Henry's law parameters of organic pesticides
ArticleAbstract: This work aims to pbkp_redict the air to water partitioning for 96 organic pesticides by means of thPalabras claves:artificial neural networks, Dragon molecular descriptors, Henry's law constant, QSPR-QSAR Theory, Replacement methodAutores:dos Santos Coelho L., Goodarzi M., Ortiz E.V., 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