Modified Ant Colony Optimization Algorithm for Variable Selection in QSAR Modeling:QSAR Studies of Cyclooxygenase Inhibitors

摘要

A new version of an ant colony optimization (ACO) algorithm has been proposed.A modified ACO algorithm is proposed to select variables in QSAR modeling and to predict inhibiting action of some diarylimidazole derivatives on cyclooxygenase (COX) enzyme.As a comparison to this method,the evolution algorithm (EA) was also tested.Experimental results have demonstrated that the modified ACO is a useful tool for variable selection that needs few parameters to be adjusted and converges quickly toward the optimal position.