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Application of descriptors based on Lipinski's rules in the QSPR study of aqueous solubilities
ArticleAbstract: We complement new physically interpretable descriptors inspired by the Lipinski's rules of drug bioaPalabras claves:Aqueous solubility, Molecular descriptors, QSPR Theory, Replacement methodAutores:Bellera C.L., Bruno-Blanch L.E., Castro E.A., Pablo R. Duchowicz, Talevi A.Fuentes:scopusNew QSPR study for the pbkp_rediction of aqueous solubility of drug-like compounds
ArticleAbstract: Solubility has become one of the key physicochemical screens at early stages of the drug developmentPalabras claves:Aqueous solubility, Dragon molecular descriptors, Group contribution method, QSPR Theory, Replacement method variable subset selectionAutores:Bruno-Blanch L.E., Castro E.A., Pablo R. Duchowicz, Talevi A.Fuentes:scopusQSAR analysis for heterocyclic antifungals
ArticleAbstract: We perform linear regression analyses on 1202 numerical descriptors that encode the various aspectsPalabras claves:Antifungal potency, Molecular descriptors, QSAR Theory, Replacement methodAutores:Caballero J., Castro E.A., Fernández M., Pablo R. Duchowicz, Vitale M.G.Fuentes: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