Conformational analysis: A new approach by means of chemometrics

dc.creatorBruni, AT
dc.creatorLeite, VBP
dc.creatorFerreira, MMC
dc.date2002
dc.date10959
dc.date2014-11-19T22:16:28Z
dc.date2015-11-26T17:08:51Z
dc.date2014-11-19T22:16:28Z
dc.date2015-11-26T17:08:51Z
dc.date.accessioned2018-03-28T23:57:31Z
dc.date.available2018-03-28T23:57:31Z
dc.identifierJournal Of Computational Chemistry. Wiley-blackwell, v. 23, n. 2, n. 222, n. 236, 2002.
dc.identifier0192-8651
dc.identifierWOS:000173053400003
dc.identifier10.1002/jcc.10004
dc.identifierhttp://www.repositorio.unicamp.br/jspui/handle/REPOSIP/56513
dc.identifierhttp://www.repositorio.unicamp.br/handle/REPOSIP/56513
dc.identifierhttp://repositorio.unicamp.br/jspui/handle/REPOSIP/56513
dc.identifier.urihttp://repositorioslatinoamericanos.uchile.cl/handle/2250/1280479
dc.descriptionIn 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.
dc.description23
dc.description2
dc.description222
dc.description236
dc.languageen
dc.publisherWiley-blackwell
dc.publisherMalden
dc.publisherEUA
dc.relationJournal Of Computational Chemistry
dc.relationJ. Comput. Chem.
dc.rightsfechado
dc.rightshttp://olabout.wiley.com/WileyCDA/Section/id-406071.html
dc.sourceWeb of Science
dc.subjectprincipal component analysis
dc.subjectchemometrics
dc.subjectomeprazole
dc.subjectpantoprazole
dc.subjectlansoprazole
dc.subjectconformational analysis
dc.subjectPrincipal-component Analysis
dc.subjectGenetic Neural Networks
dc.subjectChemical Information
dc.subjectPharmacokinetics
dc.subjectPantoprazole
dc.subjectOptimization
dc.subjectParameters
dc.subjectAffinity
dc.subjectSpace
dc.subjectSet
dc.titleConformational analysis: A new approach by means of chemometrics
dc.typeArtículos de revistas


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