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http://repositorio.ufla.br/jspui/handle/1/28494| Title: | Application of 4D-QSAR studies to a series of benzothiophene analogs |
| Keywords: | Benzothiophene Dopamine receptor Benzotiofeno Receptor de dopamina 4D-QSAR studies Estudos 4D-QSAR |
| Issue Date: | Oct-2014 |
| Publisher: | Springer |
| 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: https://doi.org/10.1007/s00894-014-2420-4. |
| 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. |
| URI: | https://link.springer.com/article/10.1007%2Fs00894-014-2420-4 http://repositorio.ufla.br/jspui/handle/1/28494 |
| Appears in Collections: | DQI - Artigos publicados em periódicos |
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