Application of 4D-QSAR studies to a series of benzothiophene analogs

Registro completo de metadados
MetadadosDescriçãoIdioma
Autor(es): dc.creatorCaldas, Giovana Baptista-
Autor(es): dc.creatorRamalho, Teodorico C.-
Autor(es): dc.creatorCunha, Elaine F. F. da-
Data de aceite: dc.date.accessioned2026-02-09T11:54:21Z-
Data de disponibilização: dc.date.available2026-02-09T11:54:21Z-
Data de envio: dc.date.issued2018-01-26-
Data de envio: dc.date.issued2018-01-26-
Data de envio: dc.date.issued2014-10-
Fonte completa do material: dc.identifierhttps://repositorio.ufla.br/handle/1/28494-
Fonte completa do material: dc.identifierhttps://link.springer.com/article/10.1007%2Fs00894-014-2420-4-
Fonte: dc.identifier.urihttp://educapes.capes.gov.br/handle/capes/1150042-
Descrição: dc.descriptionFour-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.-
Idioma: dc.languageen-
Publicador: dc.publisherSpringer-
Direitos: dc.rightsrestrictAccess-
???dc.source???: dc.sourceJournal of Molecular Modeling-
Palavras-chave: dc.subjectBenzothiophene-
Palavras-chave: dc.subjectDopamine receptor-
Palavras-chave: dc.subjectBenzotiofeno-
Palavras-chave: dc.subjectReceptor de dopamina-
Palavras-chave: dc.subject4D-QSAR studies-
Palavras-chave: dc.subjectEstudos 4D-QSAR-
Título: dc.titleApplication of 4D-QSAR studies to a series of benzothiophene analogs-
Tipo de arquivo: dc.typeArtigo-
Aparece nas coleções:Repositório Institucional da Universidade Federal de Lavras (RIUFLA)

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