摘要
In this study. an automated conformer selection procedure using generic algorithm (GA) has been applied in comparative molecular field analysis (CoMFA) method. Using genetic algorithm. the 3D-QSAR model is optimized to an optimal one. From the calculation results, a group of QSAR models with high predictive ability can be obtained, which is superior than using conventional CoMFA: meanwhile. the active conformers for these compounds in data set can be determined fi om the best model.
In this study. an automated conformer selection procedure using generic algorithm (GA) has been applied in comparative molecular field analysis (CoMFA) method. Using genetic algorithm. the 3D-QSAR model is optimized to an optimal one. From the calculation results, a group of QSAR models with high predictive ability can be obtained, which is superior than using conventional CoMFA: meanwhile. the active conformers for these compounds in data set can be determined fi om the best model.
