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《COMPUTERS AND APPLIED CHEMISTRY》 2000-Z1
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Study on the Quantitative Structure Property Relationship of Aqueous Solubility of Organic Compounds

GUO Ming\ LIU Wen\|Jie\ LUO Feng\ CHEN Hong\|Jun(Department of Basic Course, Tarim University of Agricultural Reclamation, Alar Xingjiang\ 843300)  
The autocorrelation of topological index being used as molecular descriptor, Quantitative structure\| property relationship between the aqueous solubility of polychlorinated biphenyls and molecular structure is studied. Genetic algorithm(GA) is used to extracted the feature, and the feed\|forward neural networks are used to develop the correlation model. The results demonstrate that the property of compounds could be described better by the topological index. Superior results have been achieved by quasi\|Newton neural network to regression analysis.
【Fund】: 国家自然科学基金!资助项目 (编号 :2 97670 0 1 ) ;; 新疆生产建设兵团科委科研基金
【CateGory Index】: O621.2
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