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Updated: Apr 23, 2026

Facile Preparation of 4-Substituted Quinazoline Derivatives
Published on: February 15, 2016
Application of 4D-QSAR studies to a series of benzothiophene analogs
Giovana Baptista Caldas1, Teodorico C Ramalho, Elaine F F da Cunha
1Department of Chemistry, Federal University of Lavras, Caixa Postal 3037, CEP 37200-000, Lavras, Minas Gerais, Brazil.
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.
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