QSAR studies of bioactivities of 1-(azacyclyl)-3-arylsulfonyl-1H-pyrrolo[2,3-b]pyridines as 5-HT6 receptor ligands using physicochemical descriptors and MLR and ANN-modeling

Registro completo de metadados
MetadadosDescriçãoIdioma
Autor(es): dc.creatorGoodarzi, Mohammad-
Autor(es): dc.creatorFreitas, Matheus P.-
Autor(es): dc.creatorGhasemi, Nahid-
Data de aceite: dc.date.accessioned2026-02-09T12:23:41Z-
Data de disponibilização: dc.date.available2026-02-09T12:23:41Z-
Data de envio: dc.date.issued2020-07-12-
Data de envio: dc.date.issued2020-07-12-
Data de envio: dc.date.issued2010-09-
Fonte completa do material: dc.identifierhttps://repositorio.ufla.br/handle/1/41809-
Fonte completa do material: dc.identifierhttps://www.sciencedirect.com/science/article/abs/pii/S0223523410003855-
Fonte: dc.identifier.urihttp://educapes.capes.gov.br/handle/capes/1160409-
Descrição: dc.descriptionFour molecular descriptors were selected from a pool of variables using genetic algorithm, and then used to built a QSAR model for a series of 1-(azacyclyl)-3-arylsulfonyl-1H-pyrrolo[2,3-b]pyridines as 5-HT6 receptor agonists or antagonists, useful for the treatment of central nervous system disorders. Simple multiple linear regression (MLR) and a nonlinear method, artificial neural network (ANN), were used to model the bioactivities of the compounds; while MLR gave an acceptable model for predictions, the ANN-based model improved significantly the predictive ability, being more reliable for the prediction and design of novel 5-HT6 receptor ligands. Topology and molecular/group sizes are important requirements to take into account during the development of novel analogs.-
Idioma: dc.languageen-
Publicador: dc.publisherElsevier-
Direitos: dc.rightsrestrictAccess-
???dc.source???: dc.sourceEuropean Journal of Medicinal Chemistry-
Palavras-chave: dc.subjectQuantitative structure-activity relationships-
Palavras-chave: dc.subjectMultiple linear regression-
Palavras-chave: dc.subjectArtificial neural network-
Palavras-chave: dc.subject5-HT6 receptor ligands-
Palavras-chave: dc.subjectCentral nervous system disorders-
Título: dc.titleQSAR studies of bioactivities of 1-(azacyclyl)-3-arylsulfonyl-1H-pyrrolo[2,3-b]pyridines as 5-HT6 receptor ligands using physicochemical descriptors and MLR and ANN-modeling-
Tipo de arquivo: dc.typeArtigo-
Aparece nas coleções:Repositório Institucional da Universidade Federal de Lavras (RIUFLA)

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