An Enhanced Molecular Field Analysis Method Using Genetic Algorithm
作者： H Ting-Jun , L Hong-Peng , L Ning , X Xiao-Jie
DOI:
关键词: Quantitative structure–activity relationship 、 Genetic algorithm 、 Computer science 、 Selection (genetic algorithm) 、 Field analysis 、 Machine learning 、 Artificial intelligence 、 Group (mathematics)
摘要: In this study, an automatic conformation selection procedure using genetic algorithm (GA) has applied in comparative molecular field analysis method (CoMFA). Using algorithm, the 3D-QSAR model is optimized to optimal one. From calculation results, a group of QSAR models with high predictive ability can be obtained, which are superior than that one conventional CoMFA; meanwhile, active comformers for these compounds dataset determined from best model.
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