Modified tabu search approach for variable selection in quantitative structure–activity relationship studies of toxicity of aromatic compounds

摘要

ObjectiveVariable selection is a key step in developing a successful quantitative structure–activity relationships (QSAR) analysis system. Tabu search (TS) can be used for variable selection which employs a flexible memory system to avoid convergence to local minima. But the convergence speed of TS depends on the initial solution and is slow. It usually reaches local minima since a single candidate solution is used to generate offspring. In the present paper, the TS algorithm was modified to assist TS to find the promising regions of the search space rapidly.