title: Application of 4D-QSAR studies to a series of benzothiophene analogs.
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.
authors.affiliation: Department of Chemistry, Federal University of Lavras, Caixa Postal 3037, CEP 37200-000, Lavras, Minas Gerais, Brazil.
authors.forename: Giovana Baptista
authors.initials: GB
authors.lastname: Caldas
authors.forename: Teodorico C
authors.initials: TC
authors.lastname: Ramalho
authors.forename: Elaine F F
authors.initials: EF
authors.lastname: da Cunha