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http://acervodigital.unesp.br/handle/11449/33333
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DC Field | Value | Language |
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dc.contributor.author | Bruni, A. T. | - |
dc.contributor.author | Leite, VBP | - |
dc.contributor.author | Ferreira, MMC | - |
dc.date.accessioned | 2014-05-20T15:22:20Z | - |
dc.date.accessioned | 2016-10-25T17:56:00Z | - |
dc.date.available | 2014-05-20T15:22:20Z | - |
dc.date.available | 2016-10-25T17:56:00Z | - |
dc.date.issued | 2002-01-30 | - |
dc.identifier | http://dx.doi.org/10.1002/jcc.10004 | - |
dc.identifier.citation | Journal of Computational Chemistry. Malden: Wiley-blackwell, v. 23, n. 2, p. 222-236, 2002. | - |
dc.identifier.issn | 0192-8651 | - |
dc.identifier.uri | http://hdl.handle.net/11449/33333 | - |
dc.identifier.uri | http://acervodigital.unesp.br/handle/11449/33333 | - |
dc.description.abstract | In 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.format.extent | 222-236 | - |
dc.language.iso | eng | - |
dc.publisher | Wiley-Blackwell | - |
dc.source | Web of Science | - |
dc.subject | principal component analysis | pt |
dc.subject | chemometrics | pt |
dc.subject | omeprazole | pt |
dc.subject | pantoprazole | pt |
dc.subject | lansoprazole | pt |
dc.subject | conformational analysis | pt |
dc.title | Conformational analysis: A new approach by means of chemometrics | en |
dc.type | outro | - |
dc.contributor.institution | Universidade Estadual de Campinas (UNICAMP) | - |
dc.contributor.institution | Universidade Estadual Paulista (UNESP) | - |
dc.description.affiliation | Univ Estadual Campinas, Inst Quim, BR-13083970 Campinas, SP, Brazil | - |
dc.description.affiliation | Univ Estadual Paulista, IBILCE, Dept Fis, BR-15054000 Sao Jose do Rio Preto, SP, Brazil | - |
dc.description.affiliationUnesp | Univ Estadual Paulista, IBILCE, Dept Fis, BR-15054000 Sao Jose do Rio Preto, SP, Brazil | - |
dc.identifier.doi | 10.1002/jcc.10004 | - |
dc.identifier.wos | WOS:000173053400003 | - |
dc.rights.accessRights | Acesso restrito | - |
dc.relation.ispartof | Journal of Computational Chemistry | - |
Appears in Collections: | Artigos, TCCs, Teses e Dissertações da Unesp |
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