[1]袁金涛,浦跃朴,尹立红.Ames试验与QSAR模型结合对芳香胺致癌活性的预测作用[J].东南大学学报(自然科学版),2013,43(6):1274-1279.[doi:10.3969/j.issn.1001-0505.2013.06.027]
 Yuan Jintao,Pu Yuepu,Yin Lihong.Predictive role of Ames test coupling with QSAR in carcinogenicity prediction of aromatic amines[J].Journal of Southeast University (Natural Science Edition),2013,43(6):1274-1279.[doi:10.3969/j.issn.1001-0505.2013.06.027]
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Ames试验与QSAR模型结合对芳香胺致癌活性的预测作用()
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《东南大学学报(自然科学版)》[ISSN:1001-0505/CN:32-1178/N]

卷:
43
期数:
2013年第6期
页码:
1274-1279
栏目:
生物医学工程
出版日期:
2013-11-20

文章信息/Info

Title:
Predictive role of Ames test coupling with QSAR in carcinogenicity prediction of aromatic amines
作者:
袁金涛浦跃朴尹立红
东南大学教育部环境医学工程重点实验室, 南京210009; 东南大学公共卫生学院, 南京 210009
Author(s):
Yuan Jintao Pu Yuepu Yin Lihong
Key Laboratory of Environmental Medicine Engineering of Ministry of Education, Southeast University, Nanjing 210009, China
School of Public Health, Southeast University, Nanjing 210009, China
关键词:
芳香胺 致癌性预测 线性判别 Ames 构效关系
Keywords:
aromatic amine carcinogenicity prediction linear discriminant analysis Ames quantitative structure-activity relationship
分类号:
R114
DOI:
10.3969/j.issn.1001-0505.2013.06.027
摘要:
为探索Ames试验结果对预测芳香胺致癌活性的作用, 采用芳香胺结构描述符或描述符与Ames结果相结合的方法建立了多个线性判别模型,对113个芳香胺的致癌性进行预测, 并对各模型预测性能进行了比较.描述符与Ames结果相结合的方法分2种进行, 一种是将Ames结果作为模型的描述符,另一种是先根据Ames结果将化合物分为两类,再建立模型. 通过比较发现,基于2种方法建立的模型对113个芳香胺的致癌性预测正确率均为80.5%, 略高于仅用结构描述符得到的模型的预测准确率77.0%, 但预测正确率差异不具统计学意义. 仅采用结构描述符的构效关系模型具有较满意结果;将Ames结果与QSAR模型相结合并不能显著提高芳香胺致癌性预测模型的预测性能.
Abstract:
To explore the role of Ames test results in carcinogenicity prediction of aromatic amines, the carcinogenicity of 113 aromatic amines were predicted by several linear discriminant analysis models with structure descriptors or Ames results coupled with structure descriptors. And the predictive abilities of these different models were compared. The methods of combing Ames results with structure descriptors were carried out in two ways. One was that Ames results performed as descriptors of models; the other was that models were constructed after compounds were classified into two according to the Ames results. The comparison results show that the accuracies of the two models were both 80.5%, slightly higher than that of the model obtained only with structure descriptors(77.0%). But the accuracy difference of these methods is not statistically significant. The quantitative structure-activity relationship(QSAR)model obtained only with structure descriptors exhibits satisfactory results. Combining Ames results with the QSAR model cannot significantly improve the prediction ability of the carcinogenicity prediction model of aromatic amine.

参考文献/References:

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备注/Memo

备注/Memo:
作者简介: 袁金涛(1978—), 男, 博士生;浦跃朴(联系人), 男, 博士,教授, 博士生导师, yppu@seu.edu.cn.
基金项目: 国家自然科学基金资助项目(81273122)、江苏省普通高校研究生科研创新计划资助项目(CXZZ12_0123).
引文格式: 袁金涛,浦跃朴,尹立红.Ames试验与QSAR模型结合对芳香胺致癌活性的预测作用[J].东南大学学报:自然科学版,2013,43(6):1274-1279. [doi:10.3969/j.issn.1001-0505.2013.06.027]
更新日期/Last Update: 2013-11-20