The use of classification methods for modeling the antioxidant activity of flavonoid compounds

dc.contributorUniversidade de São Paulo (USP)
dc.contributorUniversidade Estadual Paulista (Unesp)
dc.date.accessioned2014-05-20T15:21:06Z
dc.date.available2014-05-20T15:21:06Z
dc.date.created2014-05-20T15:21:06Z
dc.date.issued2006-09-01
dc.identifierJournal of Molecular Modeling. New York: Springer, v. 12, n. 6, p. 915-920, 2006.
dc.identifier1610-2940
dc.identifierhttp://hdl.handle.net/11449/32275
dc.identifier10.1007/s00894-005-0083-x
dc.identifierWOS:000240900700020
dc.description.abstractA study using two classification methods (SDA and SIMCA) was carried out in this work with the aim of investigating the relationship between the structure of flavonoid compounds and their free-radical-scavenging ability. In this work, we report the use of chemometric methods (SDA and SIMCA) able to select the most relevant variables (steric, electronic, and topological) responsible for this ability. The results obtained with the SDA and SIMCA methods agree perfectly with our previous model, in which we used other chemometric methods (PCA, HCA and KNN) and are also corroborated with experimental results from the literature. This is a strong indication of how reliable the selection of variables is.
dc.languageeng
dc.publisherSpringer
dc.relationJournal of Molecular Modeling
dc.relation1.507
dc.relation0,360
dc.rightsAcesso restrito
dc.sourceWeb of Science
dc.subjectflavonoid compounds
dc.subjectantioxidant activity
dc.subjectclassification methods
dc.titleThe use of classification methods for modeling the antioxidant activity of flavonoid compounds
dc.typeArtículos de revistas


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