Mutagenic probability estimation of chemical compounds by a novel molecular electrophilicity vector and support vector machine
文献类型：期刊论文
| 作者 | Zheng, Mingyue ; Liu, Zhiguo; Xue, Chunxia; Zhu, Weiliang; Chen, Kaixian; Luo, Xiaomin; Jiang, Hualiang
|
| 刊名 | BIOINFORMATICS
 |
| 出版日期 | 2006-09-01 |
| 卷号 | 22期号:17页码:2099-2106 |
| ISSN号 | 1367-4803 |
| DOI | 10.1093/bioinformatics/btl352 |
| 文献子类 | Article |
| 英文摘要 | Motivation: Mutagenicity is among the toxicological end points that pose the highest concern. The accelerated pace of drug discovery has heightened the need for efficient prediction methods. Currently, most available tools fall short of the desired degree of accuracy, and can only provide a binary classification. It is of significance to develop a discriminative and informative model for the mutagenicity prediction. Results: Here we developed a mutagenic probability prediction model addressing the problem, based on datasets covering a large chemical space. A novel molecular electrophilicity vector (MEV) is first devised to represent the structure profile of chemical compounds. An extended support vector machine (SVIVI) method is then used to derive the posterior probabilistic estimation of mutagenicity from the MEVs of the training set. The results show that our model gives abetter performance than TOPKAT (http://www.accelrys.com) and other previously published methods. In addition, a confidence level related to the prediction can be provided, which may help people make more flexible decisions on chemical ordering or synthesis. Availability: The binary program (ZGTOX(-)1.1) based on our model and samples of input datasets on Windows PC are available at http:H dddc.ac.cn/adme upon request from the authors. Contact: hljiang@mail.shcnc.ac.cn; xmluo@maii.shcnc.ac.cn. |
| WOS关键词 | PROTEIN-PROTEIN INTERACTIONS ; RODENT CARCINOGENICITY ; PREDICTIVE TOXICOLOGY ; CLASSIFICATION ; GENOTOXICITY ; DESCRIPTORS ; ALGORITHMS ; SELECTION ; TOXICITY ; INDEXES |
| WOS研究方向 | Biochemistry & Molecular Biology ; Biotechnology & Applied Microbiology ; Computer Science ; Mathematical & Computational Biology ; Mathematics |
| 语种 | 英语 |
| WOS记录号 | WOS:000240433100007 |
| 出版者 | OXFORD UNIV PRESS |
| 源URL | [http://119.78.100.183/handle/2S10ELR8/273501]  |
| 专题 | 药物发现与设计中心 |
| 通讯作者 | Luo, Xiaomin |
| 作者单位 | 1.Chinese Acad Sci, Shanghai Inst Biol Sci, Shanghai Inst Mat Med, Shanghai 201203, Peoples R China 2.E China Univ Sci & Technol, Sch Pharm, Shanghai 200237, Peoples R China |
| 推荐引用方式 GB/T 7714 | Zheng, Mingyue,Liu, Zhiguo,Xue, Chunxia,et al. Mutagenic probability estimation of chemical compounds by a novel molecular electrophilicity vector and support vector machine[J]. BIOINFORMATICS,2006,22(17):2099-2106. |
| APA | Zheng, Mingyue.,Liu, Zhiguo.,Xue, Chunxia.,Zhu, Weiliang.,Chen, Kaixian.,...&Jiang, Hualiang.(2006).Mutagenic probability estimation of chemical compounds by a novel molecular electrophilicity vector and support vector machine.BIOINFORMATICS,22(17),2099-2106. |
| MLA | Zheng, Mingyue,et al."Mutagenic probability estimation of chemical compounds by a novel molecular electrophilicity vector and support vector machine".BIOINFORMATICS 22.17(2006):2099-2106. |
入库方式： OAI收割
来源：上海药物研究所
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