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Chemometrics and Intelligent Laboratory Systems(3)
Bioorganic and Medicinal Chemistry(2)
Atmospheric Environment(1)
European Journal of Medicinal Chemistry(1)
Food Chemistry(1)
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Química física(8)
Química orgánica(7)
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A 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: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 the replacement method as novel variable selection in QSPR. 2. Soil sorption coefficients
ArticleAbstract: We pbkp_redict the soil sorption coefficients of 163 non-ionic organic pesticides performing a QSPRPalabras claves:Genetic Algorithms, K OC, Organic pesticide, QSPR Theory, Replacement methodAutores:Castro E.A., Morales-Helguera A., Natalia Dias Soeiro Cordeiro M., Pablo R. Duchowicz, Perez González M.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:scopusNew molecular descriptors based upon the Euler equations for chemical graphs
ArticleAbstract: The Euler equations for the chemical graphs are an extension of such equations for the polyhedra. ThPalabras claves:Euler equations, Polycyclic aromatic hydrocarbons, QSPR Theory, Schlaefli indexesAutores:Bucknum M.J., Castro E.A., Pablo R. DuchowiczFuentes:scopusQSPR analyses for aminograms in food: Citrus juices and concentrates
ArticleAbstract: Dragon theoretical descriptors were derived for a set of optimised amino acid structures, with the pPalabras claves:amino acids, Aminograms, Citrus juices and concentrates, Eureka lemon, Multi-variable Linear Regression, Navel and Valencia oranges, QSPR Theory, Replacement methodAutores:Castro E.A., Giraudo M.A., Pablo R. Duchowicz, Pomilio A.B.Fuentes:scopusQSPR analysis for the retention index of flavors and fragrances on a OV-101 column
ArticleAbstract: A pbkp_redictive quantitative structure-property relationships (QSPR) is developed for modeling thePalabras claves:Dart, Dragon software, Replacement method, Flavors and fragrances, K-Means cluster analysis, Total-order ranking, OV-101 column, QSPR TheoryAutores:Cristian Rojas Villa, Pablo R. Duchowicz, Piercosimo Tripaldi, Pis Diez R., Rojas C.Fuentes:googlescopusQSPR 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:scopusQSPR calculation of aromaticity in some five-membered heteroaromatic compounds
ArticleAbstract: Aromatic stabilization energies (ASE) for a set of 29 five-membered heteroaromatic compounds are calPalabras claves:Aromaticity, Five-membered heteroaromatics, Oxocarbons, QSPR TheoryAutores:Castro E.A., Pablo R. DuchowiczFuentes:scopusQSPR modeling of heats of combustion for carboxylic acids
ArticleAbstract: In the present study, the pbkp_redictions for heats of combustion achieved with a modified Kharash mPalabras claves:Carboxylic acid, Heat of combustion, Multivariable regression analysis, QSPR TheoryAutores:Andrada M.F., Castro E.A., Fernandez F.M., Martinez J.C.G., Pablo R. DuchowiczFuentes:scopus