Classification study of skin sensitizers based on support vector machine and linear discriminant analysis
文献类型：期刊论文
| 作者 | Ren, Yueying; Liu, Huanxiang; Xue, Chunxia; Yao, Xiaojun; Liu, Mancang; Fan, Botao |
| 刊名 | ANALYTICA CHIMICA ACTA
 |
| 出版日期 | 2006-07-21 |
| 卷号 | 572期号:2页码:272-282 |
| 关键词 | classification skin sensitization linear discriminant analysis support vector machine |
| ISSN号 | 0003-2670 |
| DOI | 10.1016/j.aca.2006.05.027 |
| 文献子类 | Article |
| 英文摘要 | The support vector machine (SVM), recently developed from machine learning community, was used to develop a nonlinear binary classification model of skin sensitization for a diverse set of 131 organic compounds. Six descriptors were selected by stepwise forward discriminant analysis (LDA) from a diverse set of molecular descriptors calculated from molecular structures alone. These six descriptors could reflect the mechanic relevance to skin sensitization and were used as inputs of the SVM model. The nonlinear model developed from SVM algorithm outperformed LDA, which indicated that SVM model was more reliable in the recognition of skin sensitizers. The proposed method is very useful for the classification of skin sensitizers, and can also be extended in other QSAR investigation. (c) 2006 Elsevier B.V. All rights reserved. |
| WOS关键词 | LYMPH-NODE ASSAY ; REACTIVITY ; POTENCY ; BINDING ; DEREK |
| WOS研究方向 | Chemistry |
| 语种 | 英语 |
| WOS记录号 | WOS:000239234900016 |
| 出版者 | ELSEVIER SCIENCE BV |
| 源URL | [http://119.78.100.183/handle/2S10ELR8/273538]  |
| 专题 | 中国科学院上海药物研究所 |
| 通讯作者 | Yao, Xiaojun |
| 作者单位 | 1.Univ Paris 07, ITODYS, F-75005 Paris, France 2.Lanzhou Univ, Dept Chem, Lanzhou 730000, Peoples R China 3.Chinese Acad Sci, Shanghai Inst Mat Med, Shanghai 201203, Peoples R China |
| 推荐引用方式 GB/T 7714 | Ren, Yueying,Liu, Huanxiang,Xue, Chunxia,et al. Classification study of skin sensitizers based on support vector machine and linear discriminant analysis[J]. ANALYTICA CHIMICA ACTA,2006,572(2):272-282. |
| APA | Ren, Yueying,Liu, Huanxiang,Xue, Chunxia,Yao, Xiaojun,Liu, Mancang,&Fan, Botao.(2006).Classification study of skin sensitizers based on support vector machine and linear discriminant analysis.ANALYTICA CHIMICA ACTA,572(2),272-282. |
| MLA | Ren, Yueying,et al."Classification study of skin sensitizers based on support vector machine and linear discriminant analysis".ANALYTICA CHIMICA ACTA 572.2(2006):272-282. |
入库方式： OAI收割
来源：上海药物研究所
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