GA strategy for variable selection in QSAR studies: GA-based PLS analysis of calcium channel antagonists.
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.
Hasegawa
K
K
Tokyo Research Laboratories, Kowa Co. Ltd., Japan.
Miyashita
Y
Y
Funatsu
K
K
D000465:Algorithms; D002121:Calcium Channel Blockers / Q000737:chemistry* / Q000494:pharmacology*; D004095:Dihydropyridines / Q000737:chemistry / Q000494:pharmacology; D016014:Linear Models; D008957:Models, Genetic; D012984:Software; D012985:Software Design; D013329:Structure-Activity Relationship
D002121:Calcium Channel Blockers; D004095:Dihydropyridines