A partial least squares and principal component regression study of quinone compounds with trypanocidal activity

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dc.contributor.authorMolfetta, F. A.
dc.contributor.authorBruni, A. T.
dc.contributor.authorRosselli, R. P.
dc.contributor.authorda Silva, A. B. E.
dc.contributor.institutionUniversidade de São Paulo (USP)
dc.contributor.institutionUniversidade Estadual Paulista (Unesp)
dc.date.accessioned2014-05-20T15:25:59Z
dc.date.available2014-05-20T15:25:59Z
dc.date.issued2007-02-01
dc.description.abstractA quantitative structure-activity relationship (QSAR) study of 19 quinone compounds with trypanocidal activity was performed by Partial Least Squares (PLS) and Principal Component Regression (PCR) methods with the use of leave-one-out crossvalidation procedure to build the regression models. The trypanocidal activity of the compounds is related to their first cathodic potential (Ep(c1)). The regression PLS and PCR models built in this study were also used to predict the Ep(c1) of six new quinone compounds. The PLS model was built with three principal components that described 96.50% of the total variance and present Q(2) = 0.83 and R-2 = 0.90. The results obtained with the PCR model were similar to those obtained with the PLS model. The PCR model was also built with three principal components that described 96.67% of the total variance with Q(2) = 0.83 and R-2 = 0.90. The most important descriptors for our PLS and PCR models were HOMO-1 (energy of the molecular orbital below HOMO), Q4 (atomic charge at position 4), MAXDN (maximal electrotopological negative difference), and HYF (hydrophilicity index).en
dc.description.affiliationUniv São Paulo, Inst Fis & Quim Sao Carlos, Dept Quim & Fis Mol, BR-13560970 Sao Carlos, SP, Brazil
dc.description.affiliationUniv Estadual Paulista, Dept Fis, IBILCE, BR-15054000 Sao Jose do Rio Preto, SP, Brazil
dc.description.affiliationUnespUniv Estadual Paulista, Dept Fis, IBILCE, BR-15054000 Sao Jose do Rio Preto, SP, Brazil
dc.format.extent49-57
dc.identifierhttp://dx.doi.org/10.1007/s11224-006-9120-3
dc.identifier.citationStructural Chemistry. New York: Springer/plenum Publishers, v. 18, n. 1, p. 49-57, 2007.
dc.identifier.doi10.1007/s11224-006-9120-3
dc.identifier.issn1040-0400
dc.identifier.urihttp://hdl.handle.net/11449/36292
dc.identifier.wosWOS:000244148100008
dc.language.isoeng
dc.publisherSpringer
dc.relation.ispartofStructural Chemistry
dc.relation.ispartofjcr2.019
dc.relation.ispartofsjr0,504
dc.rights.accessRightsAcesso restrito
dc.sourceWeb of Science
dc.subjectquinonept
dc.subjecttrypanocidal activitypt
dc.subjectpartial least squarespt
dc.subjectprincipal component regressionpt
dc.titleA partial least squares and principal component regression study of quinone compounds with trypanocidal activityen
dc.typeArtigo
dcterms.licensehttp://www.springer.com/open+access/authors+rights?SGWID=0-176704-12-683201-0
dcterms.rightsHolderSpringer
unesp.campusUniversidade Estadual Paulista (Unesp), Instituto de Biociências Letras e Ciências Exatas, São José do Rio Pretopt

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