| 郭亦然 张燕玲 艾 路 乔延江.化合物毒性及三维结构参数的定量构效关系研究[J].,2006,6(4):22-24 |
| 化合物毒性及三维结构参数的定量构效关系研究 |
| 3D- QSAR Discovery of Toxicity and Chemical Parameters of Benzene Drugs |
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| DOI： |
| 中文关键词: 化合物毒性 三维构效关系 比较力场分析方法 |
| 英文关键词: Toxicityof compound compound 3D- QSAR( Three Dimensional Quantitative Structure- Activity Relationship) CoMFA |
| 基金项目:国家自然科学基金(No. 30472180) , 国家中医药管理局科学研究专向课题基金( 04- 05zp03) 资助项目 |
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| 中文摘要: |
| 目的: 建立小分子化合物毒性的三维定量构效关系模型, 探索化合物毒性数据和三维结构参数之间关系的方法。方
法: 利用比较分子力场分析方法( CoMFA) , 建立了一组对发光菌有急性毒性的小分子的三维定量构效模型。结果: 模型的交叉验
证相关系数q2= 0. 731, 非交叉验证相关系数r2= 0. 973, 标准偏差SE= 0. 122, F= 70. 910。结论: 该模型具有较好的预测能力, 表
明在甲基的邻对位减小取代基体积或电负性可以降低化合物毒性。 |
| 英文摘要: |
| Objective: To predict the relationship between the toxicity and the structural parameters of Benzene drugs, a 3D- QSAR
( three dimensional quantitative structure- activity relationship) model was established. Methods: By determining their lowest energy conformation,
molecules are aligned according to one specific rule and the scope of the molecular field is defined around the aligned molecules. The characters
of the molecule field such as the electrostatic and steric interaction energies are calculated. Then Partial Least Square ( PLS) method is exploited
to analyze the relationship between the toxicity of compounds and characters of the molecular field and finally Comparative Molecular Field
Analysis ( CoMFA) model was built. Results: The cross- validated q2 of the model is 0. 731 and the cross- validated r2 is 0. 973, so the predictive
abilities of these models are considerable. Conclusion: This model has a good predictive ability. To reduce the bulk of substitutent in
the para- position and ortho- position of methyl or decrease the negative charge of substitutent in the para- position and ortho- position of
methyl can increase the toxicity. |
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