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Chemometrics and Intelligent Laboratory Systems(3)
Journal of Chemical Information and Modeling(3)
Journal of Molecular Graphics and Modelling(3)
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Química analítica(9)
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A comparative QSAR on 1,2,5-thiadiazolidin-3-one 1,1-dioxide compounds as selective inhibitors of human serine proteinases
ArticleAbstract: Selective inhibitors of target serine proteinases have a potential therapeutic role for the treatmenPalabras claves:1,2,5-Thiadiazolidin-3-one 1,1-dioxide, Flexible descriptors, molecular dynamics, QSAR Theory, serine proteasesAutores:Caram J.A., Castro E.A., Fernandez F.M., García J., Mirífico M.V., Pablo R. Duchowicz, Rozas M.F.Fuentes: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:scopusA theoretical study of a family of new quinoxaline derivatives
ArticleAbstract: Hybrid density functional calculations are performed on a series of 21 new quinoxaline derivatives,Palabras claves:1 H chemical shifts, Harmonic vibrational frequencies, Hybrid density functional theory, Multiple regression analysis, QSPR Theory, QuinoxalinesAutores:Albesa A.G., Castañeta H., Castro E.A., Diez R.P., Fernandez F.M., 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:scopusAbout orthogonal descriptors in QSPR/QSAR theories
ArticleAbstract: By means of linear algebra we develop several useful mathematical expressions for multivariate lineaPalabras claves:Autores:Castro E.A., Fernandez F.M., Pablo R. DuchowiczFuentes:scopusAdvances in the replacement and enhanced replacement method in QSAR and QSPR theories
ArticleAbstract: The selection of an optimal set of molecular descriptors from a much greater pool of such regressionPalabras claves:Autores:Castro E.A., Fernandez F.M., Mercader A.G., Pablo R. DuchowiczFuentes:scopusAlternative algorithm for the search of an optimal set of descriptors in QSAR-QSPR studies
ArticleAbstract: We propose an algorithm for the search of an optimal set of descriptors from a pool of such regressiPalabras claves:Autores:Castro E.A., Fernandez F.M., Pablo R. DuchowiczFuentes:scopusAlternative statistical and theoretical analysis of fluorophilicity
ArticleAbstract: We present quantitative structure-property relationships (QSPR) for the partition of 99 organic compPalabras claves:Fluorine, Fluorous partition coefficient, Statistical models, Structure-activity relations, topological indicesAutores:Castro E.A., Fernandez F.M., Pablo R. DuchowiczFuentes:scopusNew hybrid genetic based support vector regression as QSAR approach for analyzing flavonoids-GABA(A) complexes
ArticleAbstract: Several studies were conducted in past years which used the evolutionary process of Genetic AlgorithPalabras claves:Autores:Castro E.A., Fernandez F.M., Goodarzi M., Pablo R. Duchowicz, Wu C.H.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:scopus