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In this study. an automated conformer selection procedure using genetic algorithm (GA)has been applied in comparative molecular tield analysis (CoMFA) method. Using geneticalgorithm. the 3D-QSAR model is optimized to an optimal one. From the calculation results. agroup of QSAR models with high predictive ability can be obtained. which is superior than usingconventional CoMFA: meanwhile. the active conformers for these compounds in data set can bedetermined from the best model.