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Journal of Mathematical Chemistry(2)
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scopus(8)
A 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: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:scopusQSPR modeling of the enthalpy of formation based on Partial Order Ranking
ArticleAbstract: A new pbkp_redictive method based on Partial Order Ranking is introduced in the realm of the QSPR-QSPalabras claves:Enthalpy of formation from elements, Flexible descriptor, Least Squares method, Partial order ranking, QSPR-QSAR TheoryAutores:Castro E.A., Fernandez F.M., Pablo R. DuchowiczFuentes:scopusReplacement method and enhanced replacement method versus the genetic algorithm approach for the selection of molecular descriptors in QSPR/QSAR theories
ArticleAbstract: We compare three methods for the selection of optimal subsets of molecular descriptors from a much gPalabras claves:Autores:Castro E.A., Fernandez F.M., Mercader A.G., Pablo R. DuchowiczFuentes:scopusPbkp_rediction of the Hildebrand parameter of various solvents using linear and nonlinear approaches
ArticleAbstract: The Hildebrand solubility parameter (δ) provides a numerical estimate of the degree of interaction bPalabras claves:artificial neural networks, Fullerene, Hildebrand parameter, QSPRAutores:Fernandez F.M., Freitas M.P., Goodarzi M., Pablo R. DuchowiczFuentes:scopusThe orthogonal descriptors in the QSAR-QSPR theory
ReviewAbstract: This review analyzes different aspects related to the orthogonalization of the molecular descriptorsPalabras claves:Multivariate Regression, Orthogonal Descriptors, Orthogonalization Methods, QSAR/QSPR TheoryAutores:Castro E.A., Fernandez F.M., Pablo R. DuchowiczFuentes:scopus