| 多环芳烃致癌性预测模型比较研究 |
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| 引用本文： | 印家健,邹平,祁正兴,王显祥.多环芳烃致癌性预测模型比较研究[J].四川农业大学学报,2006,24(1):55-60. |
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| 作者姓名： | 印家健 邹平 祁正兴 王显祥 |
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| 作者单位： | 1. 四川农业大学,生命科学与理学院,四川,雅安,625014
2. 青海民族学院,化学系,青海,西宁,810007 |
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| 摘 要： | 基于量化参数和拓扑指数,分别采用主成分分析和相关分析进行变量筛选,运用留一交叉检验法,引入模型预测性能的评价体系和指标,比较了支持向量机(SVM)、Fisher判别法和K-最近邻法等方法构建的多环芳烃致癌性二值分类预测模型,结果显示SVM要好于其他方法,说明SVM算法具有较强的稳健性和良好的泛化能力,能够用于多环芳烃致癌性的二分类和预测。
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| 关 键 词： | 多环芳烃 致癌性 预测 支持向量机 |
| 文章编号： | 1000-2650（2006）01-0055-06 |
| 收稿时间： | 2005-10-13 |
| 修稿时间： | 2005年10月13 |
Comparison Study of Predicting Model of Polycyclic Aromatic Hydrocarbons Carcinogenic Properties |
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| YIN Jia-jian,ZOU Ping,QI Zheng-xing,WANG Xian-xiang.Comparison Study of Predicting Model of Polycyclic Aromatic Hydrocarbons Carcinogenic Properties[J].Journal of Sichuan Agricultural University,2006,24(1):55-60. |
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| Authors: | YIN Jia-jian ZOU Ping QI Zheng-xing WANG Xian-xiang |
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| Institution: | 1. College of Biology and Science, Sichuan Agricultural University, Yaan 625014, Sichuan, China; 2. Department of Chemistry, Qinghai Nationality University, Xining 810007, Qinghai, China |
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| Abstract: | Based on quantum-chemical parameter and molecular topology index, variable is selected by principal component analysis (PCA) and correlation analysis. Leave-one-out and cross calibration method is adopted and assessment system and index of model prediction performance are introduced, modeling and comparing sixty-seven polycyclic aromatic hydrocarbons carcinogenic properties in Support vector classification, Fisher and KNN method are compared. The experiment indicates supporting vector machine possesses better robusticity and generalization capability. It is used in classification and prediction of polycyclic aromatic hydrocarbons carcinogenic properties. |
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| Keywords: | polycyclic aromatic hydrocarbons carcinogenicity forecast support vector machine |
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