引用本文:
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.
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.
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.
An Enhanced Comparative Molecular Field Analysis Method Using Genetic Algorithm
摘要:
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.
English
An Enhanced Comparative Molecular Field Analysis Method Using Genetic Algorithm
Abstract:
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.
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