Mostrando 10 resultados de: 42
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Publisher
Chemometrics and Intelligent Laboratory Systems(5)
Journal of the Argentine Chemical Society(4)
Journal of Molecular Graphics and Modelling(3)
Journal of Mathematical Chemistry(2)
QSAR and Combinatorial Science(2)
Área temáticas
Química física(17)
Química orgánica(8)
Farmacología y terapéutica(3)
Química inorgánica(3)
Fisiología humana(2)
Chemometrics applications and research: QSAR in medicinal chemistry
BookAbstract: This important new book provides innovative material, including peer-reviewed chapters and survey arPalabras claves:Autores:Mercader A.G., Pablo R. Duchowicz, Sivakumar P.M.Fuentes:scopusAn 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 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: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:scopusApplication 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:scopusApplication of quantitative structure-property relationship analysis to estimate the vapor pressure of pesticides
ArticleAbstract: The application of molecular descriptors in describing Quantitative Structure Property RelationshipsPalabras claves:Multivariable Linear Regression (MLR), PESTICIDES, Quantitative Structure-Property Relationships (QSPR), Vapor pressure (VP)Autores:dos Santos Coelho L., Goodarzi M., Honarparvar B., Ortiz E.V., Pablo R. DuchowiczFuentes:scopusApplication of the replacement method as a novel variable selection strategy in QSAR. 1. Carcinogenic potential
ArticleAbstract: The carcinogenic potency (TD50) of a set of 62 nitrosocompounds is pbkp_redicted, applying the QSARPalabras claves:Carcinogenic potency, LOO and LGO cross-validation, Nitrosocompounds, Orthogonalization, Replacement method, Variable selectionAutores:Castro E.A., Morales-Helguera A., Natalia Dias Soeiro Cordeiro M., Pablo R. Duchowicz, Perez González M., Pérez M.A.C.Fuentes: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: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