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Chemometrics Applications and Research: QSAR in Medicinal Chemistry(1)
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scopus(4)
Considering the molecular conformational flexibility in QSAR studies
Book PartAbstract: Conformational flexibility is a crucial aspect to be considered from the molecular structure for obtPalabras claves:ALGORITHMS, Molecules, QSAR, Replacement method, Stepwise inclusion techniqueAutores:Castro E.A., García J., Pablo R. DuchowiczFuentes:scopusQSAR analysis on Spodoptera litura antifeedant activities for flavone derivatives
ArticleAbstract: We establish useful models that relate experimentally measured biological activities of compounds toPalabras claves:Antifeedant activity, Flavone derivatives, pED 50, QSAR Theory, Replacement methodAutores:Autino J.C., Bennardi D.O., Castro E.A., Goodarzi M., Ocsachoque M.A., Ortiz E.V., Pablo R. Duchowicz, Romanelli G.P., Ruiz D.M.Fuentes:scopusPredictive modeling of the total deactivation rate constant of singlet oxygen by heterocyclic compounds
ArticleAbstract: We constructed a predictive model of the total deactivation rate constant (kt) of singlet oxygen byPalabras 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:scopusPartial order theory applied to QSPR-QSAR studies
ReviewAbstract: There exists a great amount of information on ranking methods provided in the literature, a new appePalabras claves:Genetic Algorithms, Hasse diagram technique, Molecular descriptors, Partial order ranking, QSPR-QSAR TheoryAutores:Castro E.A., Pablo R. DuchowiczFuentes:scopus