Use este identificador para citar ou linkar para este item:
http://repositorio.ufla.br/jspui/handle/1/28494
Registro completo de metadados
Campo DC | Valor | Idioma |
---|---|---|
dc.creator | Caldas, Giovana Baptista | - |
dc.creator | Ramalho, Teodorico C. | - |
dc.creator | Cunha, Elaine F. F. da | - |
dc.date.accessioned | 2018-01-26T15:59:47Z | - |
dc.date.available | 2018-01-26T15:59:47Z | - |
dc.date.issued | 2014-10 | - |
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: https://doi.org/10.1007/s00894-014-2420-4. | pt_BR |
dc.identifier.uri | https://link.springer.com/article/10.1007%2Fs00894-014-2420-4 | pt_BR |
dc.identifier.uri | http://repositorio.ufla.br/jspui/handle/1/28494 | - |
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. | pt_BR |
dc.language | en_US | pt_BR |
dc.publisher | Springer | pt_BR |
dc.rights | restrictAccess | pt_BR |
dc.source | Journal of Molecular Modeling | pt_BR |
dc.subject | Benzothiophene | pt_BR |
dc.subject | Dopamine receptor | pt_BR |
dc.subject | Benzotiofeno | pt_BR |
dc.subject | Receptor de dopamina | pt_BR |
dc.subject | 4D-QSAR studies | pt_BR |
dc.subject | Estudos 4D-QSAR | pt_BR |
dc.title | Application of 4D-QSAR studies to a series of benzothiophene analogs | pt_BR |
dc.type | Artigo | pt_BR |
Aparece nas coleções: | DQI - Artigos publicados em periódicos |
Arquivos associados a este item:
Não existem arquivos associados a este item.
Os itens no repositório estão protegidos por copyright, com todos os direitos reservados, salvo quando é indicado o contrário.