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Citation: ZHANG Wen-Jun, XU Lu. Study on the Relationships Between the Structures and the Activity of the HEPT Derivatives[J]. Chinese Journal of Applied Chemistry, ;2001, 18(9): 717-720. shu

Study on the Relationships Between the Structures and the Activity of the HEPT Derivatives

ZHANG Wen-Jun ,
XU Lu

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

Received Date: 5 December 2000
Available Online: 5 December 2000
Fund Project: 国家自然科学基金资助项目(29875029) (29875029)

The quantum chemical descriptors, topological indices A_m(A_m1, A_m2, A_m3), molecular connectivity indices ^mxt and hydrophobic parameters for the thirty four HEPT derivatives were calculated.The algorithms orthogonal descriptors and Leaps-and-Bonds regression were performed for variable selection.Multiregression and the quasi-Newton neural network calculations have been carried out.The results obtained by using neural network are much better than those obtained by using multiregression.The activity mechanism has been discussed briefly.
- QSAR,
- HEPT,
- multiregression,
- neural network
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