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J Chem Inf Comput Sci. 1997 Mar-Apr;37(2):306-10.

GA strategy for variable selection in QSAR studies: GA-based PLS analysis of calcium channel antagonists.

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  • 1Tokyo Research Laboratories, Kowa Co. Ltd., Japan.

Abstract

The GAPLS (GA based PLS) program has been developed for variable selection in QSAR studies. The modified GA was employed to obtain a PLS model with high internal predictivity using a small number of variables. In order to show the performance of GAPLS for variable selection, the program was applied to the inhibitor activity of calcium channel antagonists. As a result, variables largely contributing to the inhibitory activity could be selected, and the structural requirements for the inhibitory activity could be estimated in an effective manner.

PMID:
9157101
[PubMed - indexed for MEDLINE]
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