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Citation: ZHANG Qing-You, XU Lu. Application of Atom-Triple Method in Studies on Quantitative Structure-Activity Relationship[J]. Chinese Journal of Applied Chemistry, ;2002, 19(5): 420-424. shu

Application of Atom-Triple Method in Studies on Quantitative Structure-Activity Relationship

ZHANG Qing-You ,
XU Lu ^,

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

Corresponding author: XU Lu,
Received Date: 8 August 2001
Available Online: 6 February 2002
Fund Project: 国家自然科学基金资助项目(20077026) (20077026)

The atom-triples of some 1-[(2-hydroxyethoxy)methyl]-6-(phenylthio) thymine(HEPT) derivatives containing abundant three dimensional information of molecules were calculated. Molecular similarity matrix was built based on the frequency distributions of the atom-triples. These similarities being taken as the new variables were selected by using Leaps-and-Bounds regression analysis. Multiple regression analysis and neural networks were performed for building the prediction models, and the satisfactory results were obtained by using the neural networks.>The atom triples of some 1-[(2-hydroxyethoxy)methyl]-6-(phenylthio) thymine(HEPT) derivatives containing abundant three dimensional information of molecules were calculated. Molecular similarity matrix was built based on the frequency distributions of the atom triples. These similarities being taken as the new variables were selected by using Leaps and Bounds regression analysis. Multiple regression analysis and neural networks were performed for building the prediction models, and the satisfactory results were obtained by using the neural networks.
- quantitative structure-activity relationship,
- atom-triple method,
- molecular similarity,
- multiple linear regression,
- artificial neural network
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