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(Reference retrieved automatically from Google Scholar through information on FAPESP grant and its corresponding number as mentioned in the publication by the authors.)

MIA-QSAR as an Alternative Approach for Modeling Some Antifungals

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Author(s):
Freitas‚ M.P. ; Rittner‚ R.
Total Authors: 2
Document type: Journal article
Source: QSAR & COMBINATORIAL SCIENCE; v. 27, n. 5, p. 582-585, 2008.
Abstract

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)

FAPESP's process: 05/59649-0 - Conformational equilibria studies by nuclear magnetic resonance spectroscopy, infrared spectroscopy and theoretical calculations
Grantee:Roberto Rittner Neto
Support Opportunities: Research Projects - Thematic Grants