Key result
The GAPLS program successfully selected variables contributing to the inhibitory activity of calcium channel antagonists and estimated structural requirements effectively.
The GAPLS program provides an effective computational method for variable selection in QSAR studies of calcium channel antagonists.
May inform structural requirements for calcium channel inhibitors; leaves open broader validation of GAPLS.
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.
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Hasegawa et al. (1997) studied Inhibitor activity of calcium channel antagonists. GAPLS (GA based PLS) program was evaluated on Variable selection and estimation of structural requirements. The GAPLS program successfully selected variables contributing to the inhibitory activity of calcium channel antagonists and estimated structural requirements effectively.
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