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An improved QSPR modeling of hydrocarbon dipole moments.
ArticleAbstract: Dipole moments of hydrocarbons are not an easy property to model with conventional 2D descriptors. APalabras claves:Autores:Castro E.A., Nesterov I.V., Pablo R. Duchowicz, Toropov A.A.Fuentes:scopusA multivariate QSAR study on the anticonvulsant activity of acetamido-N-benzylacetamide derivatives. Influence of different molecular descriptors
ArticleAbstract: A quantitative structure activity relationship analysis was applied to a library of 51 benzylacetamiPalabras claves:Autores:Castro E.A., Estrada M.R., Martinez J.C.G., Pablo R. DuchowiczFuentes:scopusA rather simple theoretical calculation of heat of formation of some aromatic nitro compounds
ArticleAbstract: We apply a quite simple approximation to compute enthalpies of formation of some aromatic nitro compPalabras claves:Autores:Castro E.A., Pablo R. DuchowiczFuentes:scopusConformation-Independent QSAR Study on Human Epidermal Growth Factor Receptor-2 (HER2) Inhibitors
ArticleAbstract: Inhibition of HER2 (human epidermal growth factor receptor 2) expression and function is required inPalabras claves:Cáncer, HER2, QSAR, Tyrosine kinase proteinAutores:Bacelo D.E., Castro E.A., Fioressi S.E., Ibezim N.E., Pablo R. Duchowicz, Wróbel K.Fuentes:scopusConformation-independent QSPR approach for the soil sorption coefficient of heterogeneous compounds
ArticleAbstract: We pbkp_redict the soil sorption coefficient for a heterogeneous set of 643 organic non-ionic compouPalabras claves:Correlation and logic software, Estimation program interface suite software, Pharmaceutical data exploration laboratory software, quantitative structure-property relationships, Replacement method, Soil sorption coefficientAutores:Aranda J.F., Castro E.A., Martinez J.C.G., Pablo R. DuchowiczFuentes:scopusConformation-independent quantitative structure-property relationships study on water solubility of pesticides
ArticleAbstract: Water solubility is a key physicochemical parameter in pesticide control and regulation, although soPalabras claves:CORAL software, Molecular descriptors, PESTICIDES, quantitative structure-property relationships, Water solubilityAutores:Aranda J.F., Bacelo D.E., Cristian Rojas Villa, Fioressi S.E., Pablo R. Duchowicz, Rojas C.Fuentes:googlescopusDFT Study on the Structures and Stability of Be<inf>n</inf>Sn<inf>n</inf> (n=1 – 5) and Be<inf>2n</inf>Sn<inf>n</inf> (n=1 – 4) Clusters.
ArticleAbstract: The equilibrium geometries and stabilities of bimetallic BenSnn (n=1 – 5) and Be2nSnn (n=1 – 4) clusPalabras claves:Beryllium, clusters, Density functional calculations, Stannides, TinAutores:Bacelo D.E., Fioressi S.E., Pablo R. DuchowiczFuentes:scopusCalculation of molecular polarizability and water solubility of alkanes and alcohols
ArticleAbstract: Molecular polarizabilities and water solubilities of alkanes and alcohols have been calculated resorPalabras claves:Autores:Castro E.A., 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:scopusGaussian-3 study of the thermochemistry of the germane and its fluoro chloro derivatives
ArticleAbstract: The thermochemistry of all fluoro and chloro substituted germane molecules have been theoretically sPalabras claves:Autores:Cobos C., Pablo R. DuchowiczFuentes:scopus