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A comparative QSAR on 1,2,5-thiadiazolidin-3-one 1,1-dioxide compounds as selective inhibitors of human serine proteinases
ArticleAbstract: Selective inhibitors of target serine proteinases have a potential therapeutic role for the treatmenPalabras claves:1,2,5-Thiadiazolidin-3-one 1,1-dioxide, Flexible descriptors, molecular dynamics, QSAR Theory, serine proteasesAutores:Caram J.A., Castro E.A., Fernandez F.M., García J., Mirífico M.V., Pablo R. Duchowicz, Rozas M.F.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: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