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scopus(21)
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: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: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:scopusQSAR for non-nucleoside inhibitors of HIV-1 reverse transcriptase
ArticleAbstract: By means of QSAR algorithms we model the potency pIC90 [mM] of 154 non-nucleoside reverse transcriptPalabras claves:Anti-HIV potency, Molecular descriptors, QSPR-QSAR, Reverse transcriptase inhibitorAutores:Caballero J., Castro E.A., Fernandez F.M., Fernández M., Pablo R. DuchowiczFuentes:scopusQSAR pbkp_rediction of inhibition of aldose reductase for flavonoids
ArticleAbstract: We performed a pbkp_redictive analysis based on quantitative structure-activity relationships (QSAR)Palabras claves:Aldose reductase inhibition, Cataract prevention, Dragon molecular descriptors, Enhanced replacement method, Flavone derivative, Genetic Algorithm, QSAR, Replacement methodAutores:Autino J.C., Bennardi D.O., Castro E.A., Fernandez F.M., Mercader A.G., Pablo R. Duchowicz, Romanelli G.P.Fuentes:scopus