引用本文:
章文军, 许禄. HEPT类化合物的QSAR研究[J]. 应用化学,
2001, 18(9): 717-720.
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.
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.
HEPT类化合物的QSAR研究
English
Study on the Relationships Between the Structures and the Activity of the HEPT Derivatives
Abstract:
The quantum chemical descriptors, topological indices Am(Am1, Am2, Am3), 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.
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Key words:
- QSAR
- / HEPT
- / multiregression
- / neural network
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