Conformational analysis: A new approach by means of chemometrics

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dc.contributor.authorBruni, A. T.
dc.contributor.authorLeite, VBP
dc.contributor.authorFerreira, MMC
dc.contributor.institutionUniversidade Estadual de Campinas (UNICAMP)
dc.contributor.institutionUniversidade Estadual Paulista (Unesp)
dc.date.accessioned2014-05-20T15:22:20Z
dc.date.available2014-05-20T15:22:20Z
dc.date.issued2002-01-30
dc.description.abstractIn conformational analysis, the systematic search method completely maps the space but suffers from the combinatorial explosion problem because the number of conformations increases exponentially with the number of free rotation angles. This study introduces a new methodology of conformational analysis that controls the combinatorial explosion. It is based on a dimensional reduction of the system through the use of principal component analysis. The results are exactly the same as those obtained for the complete search but, in this case, the number of conformations increases only quadratically with the number of free rotation angles. The method is applied to a series of three drugs: omeprazole. pantoprazole, lansoprazole-benzimidazoles that suppress gastric-acid secretion by means of H(+), K(+)-ATPase enzyme inhibition. (C) 2002 John Wiley Sons. Inc.en
dc.description.affiliationUniv Estadual Campinas, Inst Quim, BR-13083970 Campinas, SP, Brazil
dc.description.affiliationUniv Estadual Paulista, IBILCE, Dept Fis, BR-15054000 Sao Jose do Rio Preto, SP, Brazil
dc.description.affiliationUnespUniv Estadual Paulista, IBILCE, Dept Fis, BR-15054000 Sao Jose do Rio Preto, SP, Brazil
dc.format.extent222-236
dc.identifierhttp://dx.doi.org/10.1002/jcc.10004
dc.identifier.citationJournal of Computational Chemistry. Malden: Wiley-blackwell, v. 23, n. 2, p. 222-236, 2002.
dc.identifier.doi10.1002/jcc.10004
dc.identifier.issn0192-8651
dc.identifier.lattes0500034174785796
dc.identifier.urihttp://hdl.handle.net/11449/33333
dc.identifier.wosWOS:000173053400003
dc.language.isoeng
dc.publisherWiley-Blackwell
dc.relation.ispartofJournal of Computational Chemistry
dc.relation.ispartofjcr3.221
dc.relation.ispartofsjr1,201
dc.rights.accessRightsAcesso restrito
dc.sourceWeb of Science
dc.subjectprincipal component analysispt
dc.subjectchemometricspt
dc.subjectomeprazolept
dc.subjectpantoprazolept
dc.subjectlansoprazolept
dc.subjectconformational analysispt
dc.titleConformational analysis: A new approach by means of chemometricsen
dc.typeArtigo
dcterms.licensehttp://olabout.wiley.com/WileyCDA/Section/id-406071.html
dcterms.rightsHolderWiley-Blackwell
unesp.author.lattes0500034174785796
unesp.campusUniversidade Estadual Paulista (Unesp), Instituto de Biociências Letras e Ciências Exatas, São José do Rio Pretopt

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