Citation: Ting Jun HOU, Ning LIAO, Hong Peng LUO, Xiao Jie XU. An Enhanced Comparative Molecular Field Analysis Method Using Genetic Algorithm[J]. Chinese Chemical Letters, ;1999, 10(9): 759-762. shu

An Enhanced Comparative Molecular Field Analysis Method Using Genetic Algorithm

Deparlment of Chemistry, Beida-Jiuyuan Molecular Design Laboratory, Peking University, Beijing 100871

Received Date: 4 May 1999

Fund Project: This work is supported by the National Natural Science Foundation of China.

In this study, an automated conformer selection procedure using genetic algorithm (GA) has been applied in comparative molecular field analysis (CoMPA) 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; meamvhile, the active conlormers for these compounds in data set can he detcrmin cd from the best model.
- Comparative molecular held analysis(CoMFA),
- genetic algorithm(GA),
- 3D-QSAR
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