MOLMAP Descriptor and Its Application to Mutagenicity Prediction
文献类型：期刊论文
| 作者 | Zhang QY ; Long HL ; Feng XL ; Suo JJ ; Zhang DD ; Li JY ; Xu LZ ; Xu L |
| 刊名 | acta physico-chimica sinica
 |
| 出版日期 | 2012 |
| 卷号 | 28期号:3页码:541-546 |
| 关键词 | GENOME-SCALE CLASSIFICATION SUPPORT VECTOR MACHINE RANDOM FOREST METABOLIC REACTIONS CHEMICAL-REACTIONS IDENTIFICATION CARCINOGENS ASSIGNMENT SELECTION MODELS |
| ISSN号 | 1000-6818 |
| 通讯作者 | xu l |
| 中文摘要 | the molecular mapping of atom-level properties (molmap) descriptor was generated on the basis of chemical bond descriptors of a molecule by kohonen self-organizing map with a specific algorithm. the bond descriptors were composed of the physiochemical properties of the chemical bond, such as the difference of the charges between the two atoms and topological properties, such as the number of hetero-atoms connected to the two atoms. in this paper, the molmap descriptors were used to predict the mutagenicity of 4075 organic substances (2305 mutagens and 1770 nonmutagens in ames test). random forests were used to construct mathematical models with three kinds of descriptors: (1) molmap descriptors of different size; (2) global molecular descriptors; (3) the combination of molmap descriptors and global molecular descriptors. the correct prediction percentage of out of bag (oob) cross-validation of the whole data set reached 85.4%. to test the stability of the prediction model, it was used to predict the properties of a test set that was composed of 472 compounds collected from another database. the percentage of correct prediction of the test set was 86.7%. the prediction results were improved compared with the results of previous work. |
| 收录类别 | SCI收录期刊论文 |
| 语种 | 中文 |
| WOS记录号 | WOS:000301693800006 |
| 公开日期 | 2013-06-08 |
| 源URL | [http://ir.ciac.jl.cn/handle/322003/48291]  |
| 专题 | 长春应用化学研究所_长春应用化学研究所知识产出_期刊论文 |
| 推荐引用方式 GB/T 7714 | Zhang QY,Long HL,Feng XL,et al. MOLMAP Descriptor and Its Application to Mutagenicity Prediction[J]. acta physico-chimica sinica,2012,28(3):541-546. |
| APA | Zhang QY.,Long HL.,Feng XL.,Suo JJ.,Zhang DD.,...&Xu L.(2012).MOLMAP Descriptor and Its Application to Mutagenicity Prediction.acta physico-chimica sinica,28(3),541-546. |
| MLA | Zhang QY,et al."MOLMAP Descriptor and Its Application to Mutagenicity Prediction".acta physico-chimica sinica 28.3(2012):541-546. |
入库方式： OAI收割
来源：长春应用化学研究所
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。