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Chemical Biology and Drug Design(1)
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scopus(5)
QSPR modeling of enthalpies of formation from elements of coordination compounds by correlation weighting of nearest neighboring codes
ArticleAbstract: We have obtained the enthalpies of formation from elements of a representative set of 158 coordinatiPalabras claves:coordination compounds, Enthalpy of formation from elements, Nearest neighboring codes, optimization of correlation weights of local graph invariants, QSPRAutores:Castro E.A., Fernandez F.M., Nazarov A.U., Nesterova A.I., Pablo R. Duchowicz, Toropov A.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 the Hildebrand parameter of various solvents using linear and nonlinear approaches
ArticleAbstract: The Hildebrand solubility parameter (δ) provides a numerical estimate of the degree of interaction bPalabras claves:artificial neural networks, Fullerene, Hildebrand parameter, QSPRAutores:Fernandez F.M., Freitas M.P., Goodarzi M., Pablo R. DuchowiczFuentes:scopusPbkp_redictive QSPR study of the dissociation constants of diverse pharmaceutical compounds
ArticleAbstract: The objective of the article was to perform a pbkp_redictive analysis, based on quantitative structuPalabras claves:Enhanced replacement method, Pharmaceutical compounds, pK a, QSPRAutores:Castro E.A., Fernandez F.M., Goodarzi M., Mercader A.G., Pablo R. DuchowiczFuentes:scopusPbkp_redictive modeling of the total deactivation rate constant of singlet oxygen by heterocyclic compounds
ArticleAbstract: We constructed a pbkp_redictive model of the total deactivation rate constant (kt) of singlet oxygenPalabras claves:Enhanced replacement method, Genetic Algorithm, heterocycles, QSPR, singlet oxygenAutores:Cabrerizo F.M., Castro E.A., Fernandez F.M., Mercader A.G., Pablo R. Duchowicz, Thomas A.H.Fuentes:scopus