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metadata.artigo.dc.title: Application of 4D-QSAR studies to a series of benzothiophene analogs
metadata.artigo.dc.creator: Caldas, Giovana Baptista
Ramalho, Teodorico C.
Cunha, Elaine F. F. da
metadata.artigo.dc.subject: Benzothiophene
Dopamine receptor
Receptor de dopamina
4D-QSAR studies
Estudos 4D-QSAR
metadata.artigo.dc.publisher: Springer Oct-2014
metadata.artigo.dc.identifier.citation: CALDAS, 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:
metadata.artigo.dc.description.abstract: Four-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.
metadata.artigo.dc.language: en_US
Appears in Collections:DQI - Artigos publicados em periódicos

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