PLS and N-PLS-based MIA-QSTR modeling of the acute toxicities of phenylsulfonyl carboxylates to Vibrio fischeri

Registro completo de metadados
MetadadosDescriçãoIdioma
Autor(es): dc.creatorGoodarzi, Mohammad-
Autor(es): dc.creatorFreitas, Matheus P.-
Data de aceite: dc.date.accessioned2026-02-09T11:46:18Z-
Data de disponibilização: dc.date.available2026-02-09T11:46:18Z-
Data de envio: dc.date.issued2020-07-12-
Data de envio: dc.date.issued2020-07-12-
Data de envio: dc.date.issued2010-11-
Fonte completa do material: dc.identifierhttps://repositorio.ufla.br/handle/1/41808-
Fonte completa do material: dc.identifierhttps://www.tandfonline.com/doi/full/10.1080/08927022.2010.492836-
Fonte: dc.identifier.urihttp://educapes.capes.gov.br/handle/capes/1147106-
Descrição: dc.descriptionDescriptors based on multivariate image analysis have been used to derive predictive QSTR models of the acute toxicities of phenylsulphonyl carboxylates to Vibrio fischeri. Classical and multilinear partial least squares, PLS and N-PLS, respectively, were applied as regression methods, demonstrating similar predictive capability to each other. Model performance was improved in c. 10% after removing an outlier, and the results were in general agreement with the ones previously obtained through CoMFA and extended topochemical atom indices analysis. Overall, this study showed that a simple procedure is able to give highly predictive models, useful in ecotoxicology, independent of the regression method used for this class of compounds.-
Idioma: dc.languageen-
Publicador: dc.publisherTaylor & Francis-
Direitos: dc.rightsrestrictAccess-
???dc.source???: dc.sourceMolecular Simulation-
Palavras-chave: dc.subjectMIA-QSTR-
Palavras-chave: dc.subjectPhenylsulphonyl carboxylates-
Palavras-chave: dc.subjectVibrio fischeri-
Palavras-chave: dc.subjectPLS-
Palavras-chave: dc.subjectN-PLS-
Palavras-chave: dc.subjectMultivariate image analysis through quantitative structure toxicity relation (MIA-QSTR)-
Palavras-chave: dc.subjectPartial least squares (PLS)-
Palavras-chave: dc.subjectMultiway partial least squares (NPLS)-
Título: dc.titlePLS and N-PLS-based MIA-QSTR modeling of the acute toxicities of phenylsulfonyl carboxylates to Vibrio fischeri-
Tipo de arquivo: dc.typeArtigo-
Aparece nas coleções:Repositório Institucional da Universidade Federal de Lavras (RIUFLA)

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