MIA-QSAR as an Alternative Approach for Modeling Some Antifungals

Autor(es)

Freitas‚ M.P. ; Rittner‚ R.

• Tipo de documento: Artigo Científico
• Fonte: QSAR & COMBINATORIAL SCIENCE; v. 27, n. 5, p. 582-585, 2008.

Resumo

A congeneric series of 18 antifungal compounds has been modeled using the Multivariate Image Analysis applied to Quantitative Structure-Activity Relationship (MIA-QSAR) method, in which descriptors are pixels with non-zero variance among the 2D molecular structures. Calibration was carried out using PLS and an R-2 of 0.956 was obtained for five latent variables. The predictive ability of the model was tested through leave-one-out cross-validation, giving a Q(CV)(2) of 0.621 after removing two outliers. The model showed to be robust and the results compared reasonably well with a previous biparametric approach, having the potential of be used as an alternative and powerful QSAR approach to model novel actives. (AU)

• Processo FAPESP: 05/59649-0 - Estudos de estrutura eletrônica e molecular através de métodos espectroscópicos e cálculos teóricos
• Beneficiário: Roberto Rittner Neto
• Modalidade de apoio: Auxílio à Pesquisa - Temático