| 改进的BP网络应用于部分硝基芳烃的QSAR研究 |
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| 引用本文： | 段琼虹,曹玉广,鲁生业.改进的BP网络应用于部分硝基芳烃的QSAR研究[J].华中科技大学学报(医学版),1999,28(2):2. |
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| 作者姓名： | 段琼虹 曹玉广 鲁生业 |
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| 作者单位： | 同济医科大学环境医学研究所,武汉,430030 |
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| 摘 要： | 应用改进的ＢＰ网络法进行部分硝基芳烃的ＱＳＡＲ研究，用所建立的模型进行毒性预报，并与传统的ＢＰ网络和多元线性回归模型比较，表明改进的ＢＰ网络模拟和预报能力均优于传统的ＢＰ网络和多元线性回归模型。在学习集中，改进的ＢＰ网络，传统的ＢＰ网络，多元线性回归三者的均方差分别为：０．０２４０，０．０１０７，０．０４４７，决定系数为：０．９３６８，０．９７１８，０．８８２４；预报集中，三者的均方差分别为：０．０４４０，０．０５５４，０．０７７２，决定系数为：０．８２１６，０．７７５３，０．６８７０。文中还讨论了网络改进的理由，以及网络结构中某些参数的选定问题
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| 关 键 词： | 反向传播网络 硝基芳烃 定量结构活性关系 |
| 修稿时间： | 1998-04-29 |
Improved BP Networks As a QSAR Model for Nitrobenzene Derivatives |
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| Duan Qionghong,Cao Yuguang,Lu Shengye.Improved BP Networks As a QSAR Model for Nitrobenzene Derivatives[J].Journal of Huazhong University of Science and Technology(Health Sciences),1999,28(2):2. |
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| Authors: | Duan Qionghong Cao Yuguang Lu Shengye |
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| Abstract: | Three kinds of quantitative structure activity relationship (QSAR) models for nitrobenzene derivatives were constructed by using the improved BP network and multivariate linear regression analysis and used to predict toxicities of the nitrobenzene derivatives not included in the training set. By comparing the calculated values and the experimental results, it was concluded that BP network approach for QSAR study of environmental pollutants was better than traditional BP network and multivariate linear regression analysis. For above three models, in learning set, MSE was 0 024 0, 0 010 7, 0 044 7, R 2 0 936 8, 0 971 8, 0 882 4 respectively; in predicted set, MSE 0 044 0, 0 055 4, 0 0772 ,R 2 0 821 6, 0 775 3, 0 687 0 respectively. The reasons for improving the BP network and how to select some parameters in BP network were also discussed. |
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| Keywords: | back propagation networks \ nitrobenzene derivatives \ quantitative structure activity relationship |
| 本文献已被 CNKI 万方数据 等数据库收录！ |
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