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Use este identificador para citar ou linkar para este item: http://repositorio.ufla.br/jspui/handle/1/28494
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Campo DCValorIdioma
dc.creatorCaldas, Giovana Baptista-
dc.creatorRamalho, Teodorico C.-
dc.creatorCunha, Elaine F. F. da-
dc.date.accessioned2018-01-26T15:59:47Z-
dc.date.available2018-01-26T15:59:47Z-
dc.date.issued2014-10-
dc.identifier.citationCALDAS, G. B.; RAMALHO, T. C.; CUNHA, E. F. F. da. Application of 4D-QSAR studies to a series of benzothiophene analogs. Journal of Molecular Modeling, [S. l.], v. 24, p. 1-10, Oct. 2014. doi: https://doi.org/10.1007/s00894-014-2420-4.pt_BR
dc.identifier.urihttps://link.springer.com/article/10.1007%2Fs00894-014-2420-4pt_BR
dc.identifier.urihttp://repositorio.ufla.br/jspui/handle/1/28494-
dc.description.abstractFour-dimensional quantitative structure-activity relationship (4D-QSAR) analysis was applied to a series of 52 benzothiophene analogs synthesized by Hiroshi Yamashita et al. (2011, United Sates Patent no. US8,349,840) and evaluated as dopamine D2 receptor inhibitors. The QSAR equations, generated by a combined scheme of genetic algorithms (GA) and partial least squares (PLS) regression, were evaluated by leave-one-out cross-validation, using a training and test set of 42 and ten compounds, respectively. Four different alignments were tested, and model 2, generated from Eq. 10, showed the best statistical results; it was therefore chosen to represent the data set. This study allowed a quantitative prediction of compounds potency and supported the design of the new benzothiophene.pt_BR
dc.languageen_USpt_BR
dc.publisherSpringerpt_BR
dc.rightsrestrictAccesspt_BR
dc.sourceJournal of Molecular Modelingpt_BR
dc.subjectBenzothiophenept_BR
dc.subjectDopamine receptorpt_BR
dc.subjectBenzotiofenopt_BR
dc.subjectReceptor de dopaminapt_BR
dc.subject4D-QSAR studiespt_BR
dc.subjectEstudos 4D-QSARpt_BR
dc.titleApplication of 4D-QSAR studies to a series of benzothiophene analogspt_BR
dc.typeArtigopt_BR
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