An enhanced comparative molecular field analysis method using genetic algorithm

作者：Hou TJ; Liao N; Luo HP; Xu XJ

来源：Chinese Chemical Letters, 1999, 10(9): 759-762.

• comparative molecular field analysis (CoMFA)
• genetic algorithm (GA)
• 3D-QSAR

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.

• 出版日期1999-9
• 单位北京大学