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Citation: ZHANG Wen-Jun, XU Lu. Studies on Variable Selection in Quantitative Structure-Activity/Property Relationships——Comparison of Genetic Algorithm with Common Methods[J]. Chinese Journal of Applied Chemistry, ;2001, 18(3): 188-191. shu

Studies on Variable Selection in Quantitative Structure-Activity/Property Relationships——Comparison of Genetic Algorithm with Common Methods

ZHANG Wen-Jun ,
XU Lu

1.
Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022

Received Date: 2 August 2000
Available Online: 27 November 2000
Fund Project: 国家自然科学基金资助项目(29875029) (29875029)

Since variable selection is important in quantitative structure-property/activity studies,in this paper comparison between the genetic algorithm and several common methods such as forward method,backward elimination and stepwise regression is performed.The results obtained by using the common methods are very close to each other and that obtained by using genetic algorithm are better than the former methods.Though genetic algorithm takes time than the common methods,it is more effective for variable selection,especially in the case that there are a lot of descriptors to be treated.
- structure-activity relationship,
- genetic algorithm,
- forward selection,
- backward elimination,
- stepwise regression
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