Predicting the Acute Toxicity of Aromatic Amines by Linear and Nonlinear Regression Methods
文献类型：期刊论文
| 作者 | Zhang, XL ; Zhou, ZX ; Liu, YH ; Fan, XL ; Li, HD ; Wang, JT |
| 刊名 | CHINESE JOURNAL OF STRUCTURAL CHEMISTRY
 |
| 出版日期 | 2014 |
| 卷号 | 33期号:2页码:244 |
| 关键词 | aromatic amines acute toxicity quantitative structure-activity relationship (QSAR) support vector machine (SVM) multiple linear regression (MLR) |
| ISSN号 | 0254-5861 |
| 通讯作者 | Zhou, ZX (reprint author), Beijing Univ Technol, Coll Life Sci & Bioengn, Beijing 100124, Peoples R China. |
| 中文摘要 | In current paper, a quantitative structure-activity relationship (QSAR) study was performed for the prediction of acute toxicity of aromatic amines. A set of 56 compounds was randomly divided into a training set of 46 compounds and a test set of 10 compounds. The electronic and topological descriptors computed by the Scigress package and Dragon software were used as predictor variables. Multiple linear regression (MLR) and support vector machine (SVM) were utilized to build the linear and nonlinear QSAR models, respectively. The obtained models with five descriptors show strong predictive ability. The linear model fits the training set with R-2 = 0.71, with higher SVM values of R-2 = 0.77. The validation results obtained from the test set indicate that the SVM model is comparable or superior to that obtained by MLR, both in terms of prediction ability and robustness. |
| 资助信息 | Ministry of Environmental Protection of China [2011467037] |
| 语种 | 英语 |
| 公开日期 | 2015-04-14 |
| 源URL | [http://ir.iphy.ac.cn/handle/311004/58966]  |
| 专题 | 物理研究所_物理所公开发表论文_物理所公开发表论文_期刊论文 |
| 推荐引用方式 GB/T 7714 | Zhang, XL,Zhou, ZX,Liu, YH,et al. Predicting the Acute Toxicity of Aromatic Amines by Linear and Nonlinear Regression Methods[J]. CHINESE JOURNAL OF STRUCTURAL CHEMISTRY,2014,33(2):244. |
| APA | Zhang, XL,Zhou, ZX,Liu, YH,Fan, XL,Li, HD,&Wang, JT.(2014).Predicting the Acute Toxicity of Aromatic Amines by Linear and Nonlinear Regression Methods.CHINESE JOURNAL OF STRUCTURAL CHEMISTRY,33(2),244. |
| MLA | Zhang, XL,et al."Predicting the Acute Toxicity of Aromatic Amines by Linear and Nonlinear Regression Methods".CHINESE JOURNAL OF STRUCTURAL CHEMISTRY 33.2(2014):244. |
入库方式： OAI收割
来源：物理研究所
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