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Chemometrics and Intelligent Laboratory Systems(3)
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scopus(5)
Modified 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 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:scopusQSPR analysis of fluorophilicity for organic compounds
ArticleAbstract: We constructed a QSPR model from 116 organic compounds for the pbkp_rediction of fluorophilicity. ThPalabras claves:Fluorophilicity, Molecular descriptors, QSPR Theory, Replacement methodAutores:Castro E.A., Fernandez F.M., Mercader A.G., Pablo R. Duchowicz, Sanservino M.A.Fuentes:scopusQuantitative structure-spectral property relationships for functional groups of novel 1,2,5-thiadiazole compounds
ArticleAbstract: We show that the Quantitative Structure-Property Relationships (QSPR) Theory is a valuable tool forPalabras claves:1,2,5-thiadiazole derivatives, Molecular structure, QSPR, Replacement method, spectroscopyAutores:Caram J.A., Castro E.A., Fernandez F.M., Mirífico M.V., Pablo R. Duchowicz, Rozas M.F.Fuentes:scopusPbkp_rediction of aqueous toxicity for heterogeneous phenol derivatives by QSAR
ArticleAbstract: We provide QSAR models for the growth inhibition of the ciliated protozoan Tetrahymena pyriformis byPalabras claves:Flexible descriptors, IGC 50, Phenol derivatives, QSAR studies, Replacement method, Tetrahymena pyriformisAutores:Castro E.A., Fernandez F.M., Mercader A.G., Pablo R. DuchowiczFuentes:scopus