基于子结构的递归分割树方法预测化合物皮肤致敏性(英文)
文献类型：会议论文
| 作者 | 芦静; 郑明月 ; 王雍; 沈倩诚; 罗小民; 蒋华良; 陈凯先
|
| 出版日期 | 2011-08-05 |
| 关键词 | Skin sensitization LLNA SAR Fragment Recursive partitioning tree Substructure mining algorithm |
| 页码 | 1 |
| 英文摘要 | Skin sensitization is an important toxic endpoint to be taken into account in the risk assessment of chemicals.In this paper,SAR(structure-activity relationships) analysis was performed on the skin sensitization potential of 320 compounds with local lymph node assay(LLNA) data.Structural fragments were extracted by GASTON(GrAph/Sequence/Tree extractiON) based on 'quickstart principle' from the training set.8 fragments of which the accuracy Q is significantly higher than 0.73(p |
| 会议录 | 第十一届全国计算（机）化学学术会议论文摘要集
 |
| 文献子类 | Article |
| 语种 | 英语 |
| 资助项目 | Hi-TECH Research and Development Program of China[2006AA020402] ; National S&T Major Project[2009ZX09301-001] ; National S&T Major Project[2009ZX09501-001] ; the State Key Program of Basic Research of China[2009CB918502] |
| 源URL | [http://119.78.100.183/handle/2S10ELR8/267260]  |
| 专题 | 药物发现与设计中心 |
| 作者单位 | 中国科学院上海药物研究所,药物发现与设计中心,上海 201203, 中国. |
| 推荐引用方式 GB/T 7714 | 芦静,郑明月,王雍,等. 基于子结构的递归分割树方法预测化合物皮肤致敏性(英文)[C]. 见:. |
入库方式： OAI收割
来源：上海药物研究所
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。