引用本文:
Yi Lin CAO, Huan Ying LI. Application of Genetic Programming in Predicting Infinite Dilution Activity Coefficients of Organic Compounds in Water[J]. Chinese Chemical Letters,
2003, 14(9): 987-990.
Citation: Yi Lin CAO, Huan Ying LI. Application of Genetic Programming in Predicting Infinite Dilution Activity Coefficients of Organic Compounds in Water[J]. Chinese Chemical Letters, 2003, 14(9): 987-990.
Citation: Yi Lin CAO, Huan Ying LI. Application of Genetic Programming in Predicting Infinite Dilution Activity Coefficients of Organic Compounds in Water[J]. Chinese Chemical Letters, 2003, 14(9): 987-990.
Application of Genetic Programming in Predicting Infinite Dilution Activity Coefficients of Organic Compounds in Water
摘要:
In this paper, we calculated 37 structural descriptors of 174 organic compounds.The 154 molecules were used to derive quantitative structure-infinite dilution activity coefficient relationship by genetic programming, the other 20 compounds were used to test the model.The result showed that molecular partition property and three-dimensional structural descriptors have significant influence on the infinite dilution activity coefficients.
English
Application of Genetic Programming in Predicting Infinite Dilution Activity Coefficients of Organic Compounds in Water
Abstract:
In this paper, we calculated 37 structural descriptors of 174 organic compounds.The 154 molecules were used to derive quantitative structure-infinite dilution activity coefficient relationship by genetic programming, the other 20 compounds were used to test the model.The result showed that molecular partition property and three-dimensional structural descriptors have significant influence on the infinite dilution activity coefficients.
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