| 原子三角法在定量结构/活性相关分析中的应用 |
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| 引用本文： | 张庆友,许禄.原子三角法在定量结构/活性相关分析中的应用[J].应用化学,2002,19(5):420-0. |
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| 作者姓名： | 张庆友 许禄 |
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| 作者单位： | 中科院长春应化所，中国科学院长春应用化学研究所，中国科学院长春应化所 |
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| 基金项目： | 国家自然科学基金资助项目 (2 0 0 770 2 6) |
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| 摘 要： | 分子相似度;回归分析;人工神经网络;原子三角法在定量结构/活性相关分析中的应用
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| 关 键 词： | 分子相似度 回归分析 人工神经网络 原子三角法在定量结构/活性相关分析中的应用 |
| 文章编号： | 1000-0518(2002)05-0420-05 |
| 收稿时间： | 2009-06-29 |
| 修稿时间： | 2001年8月8日 |
Application of Atom-Triple Method in Studies on Quantitative Structure-Activity Relationship |
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| 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):420-0. |
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| Authors: | ZHANG Qing You XU Lu |
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| Affiliation: | ZHANG Qing You,XU Lu * |
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| Abstract: | 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. |
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| Keywords: | quantitative structure activity relationship atom triple method molecular similarity multiple linear regression artificial neural network |
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