Use este identificador para citar ou linkar para este item: http://repositorio.ufla.br/jspui/handle/1/41424
Título: Ant colony optimization as a feature selection method in QSAR modeling of anti-HIV-1 activities of 3-(3,5-Dimethylbenzyl)uracil derivatives using MLR and SVM regression
Palavras-chave: QSAR
Quantitative structure-activity relationship (QSAR)
Anti-HIV-1 activities
3-(3,5-Dimethylbenzyl)uracil derivatives
Ant colony optimization
Linear and nonlinear regression methods
Data do documento: Out-2009
Editor: Elsevier
Citação: GOODARZI, M.; FREITAS, M. P.; JENSEN, R. Ant colony optimization as a feature selection method in QSAR modeling of anti-HIV-1 activities of 3-(3,5-Dimethylbenzyl)uracil derivatives using MLR and SVM regression. Chemometrics and Intelligent Laboratory Systems, [S.l.], v. 98, n. 2, p. 123-129, Oct. 2009. DOI: 10.1016/j.chemolab.2009.05.005.
Resumo: A quantitative structure-activity relationship (QSAR) modeling was carried out for the anti-HIV-1 activities of 3-(3,5-dimethylbenzyl)uracil derivatives. The ant colony optimization (ACO) strategy was used as a feature selection (descriptor selection) and model development method. Modeling of the relationship between selected molecular descriptors and pEC50 data was achieved by linear (multiple linear regression-MLR, and partial least squares regression-PLS) and nonlinear (support-vector machine regression; SVMR) methods. The QSAR models were validated by cross-validation, as well as through the prediction of activities of an external set of compounds. Both linear and nonlinear methods were found to be better than a PLS-based method using forward stepwise (FS) selection, resulting in accurate predictions, especially for the SVM regression. The squared correlation coefficients of experimental versus predicted activities for the test set obtained by MLR, PLS and SVMR models using ACO feature selection were 0.942, 0.945 and 0.991, respectively.
URI: https://www.sciencedirect.com/science/article/abs/pii/S0169743909001191
http://repositorio.ufla.br/jspui/handle/1/41424
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