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GA strategy for variable selection in QSAR studies: GA-based PLS analysis of calcium channel antagonists
K Hasegawa1, Y Miyashita, K Funatsu
1Tokyo Research Laboratories, Kowa Co. Ltd., Japan.
Journal of Chemical Information and Computer Sciences
|March 1, 1997
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.