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The use of classification methods for modeling the antioxidant activity of flavonoid compounds.
Weber, Karen C; Honório, Káthia M; Bruni, Aline T; da Silva, Albérico B F.
Afiliación
  • Weber KC; Instituto de Química de São Carlos, Universidade de São Paulo, C.P. 780, 13566-590, São Carlos, SP, Brazil.
J Mol Model ; 12(6): 915-20, 2006 Sep.
Article en En | MEDLINE | ID: mdl-16601967
A study using two classification methods (SDA and SIMCA) was carried out in this work with the aim of investigating the relationship between the structure of flavonoid compounds and their free-radical-scavenging ability. In this work, we report the use of chemometric methods (SDA and SIMCA) able to select the most relevant variables (steric, electronic, and topological) responsible for this ability. The results obtained with the SDA and SIMCA methods agree perfectly with our previous model, in which we used other chemometric methods (PCA, HCA and KNN) and are also corroborated with experimental results from the literature. This is a strong indication of how reliable the selection of variables is.
Asunto(s)
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Colección: 01-internacional Base de datos: MEDLINE Asunto principal: Flavonoides / Modelos Moleculares / Antioxidantes Tipo de estudio: Prognostic_studies Idioma: En Revista: J Mol Model Asunto de la revista: BIOLOGIA MOLECULAR Año: 2006 Tipo del documento: Article País de afiliación: Brasil
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Colección: 01-internacional Base de datos: MEDLINE Asunto principal: Flavonoides / Modelos Moleculares / Antioxidantes Tipo de estudio: Prognostic_studies Idioma: En Revista: J Mol Model Asunto de la revista: BIOLOGIA MOLECULAR Año: 2006 Tipo del documento: Article País de afiliación: Brasil
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