Superstructure searching algorithm for generic reaction retrieval
文献类型：期刊论文
| 作者 | Zhu Q(朱倩) ; Yao JH(姚建华) ; Yuan SG(袁身刚) ; Li F(李丰) ; Chen HF(陈海峰) ; Cai W(蔡伟) ; Liao Q(廖泉) |
| 刊名 | J. Chem Inf. Model.
 |
| 出版日期 | 2005 |
| 卷号 | 45期号:5页码:1214-1222 |
| ISSN号 | 1549-9596 |
| 其他题名 | 提取同类反应的超结构检索算法 |
| 通讯作者 | 姚建华 |
| 英文摘要 | Chemical reaction knowledge is usually summarized and retrieved by chemists from references, journals, and reaction databases. To rigorously extract chemical reaction knowledge from large data sets, computer algorithms become much more important. This paper presents a new approach, superstructure searching (SSS) algorithm, for generic reaction retrieval. The algorithm considers all known reaction patterns from the targeted structure and assigns synthetic routes for new chemical compounds. This algorithm consists of screening, atom-by-atom comparison, and computation of R-groups' similarity. |
| 学科主题 | 计算机化学与化学信息学 |
| 收录类别 | SCI |
| 原文出处 | http://dx.doi.org/10.1021/ci0496402 |
| 语种 | 英语 |
| WOS记录号 | WOS:000232208200007 |
| 公开日期 | 2013-02-26 |
| 源URL | [http://202.127.28.38/handle/331003/20615]  |
| 专题 | 上海有机化学研究所_计算机化学与化学信息学研究室 |
| 推荐引用方式 GB/T 7714 | Zhu Q,Yao JH,Yuan SG,et al. Superstructure searching algorithm for generic reaction retrieval[J]. J. Chem Inf. Model.,2005,45(5):1214-1222. |
| APA | 朱倩.,姚建华.,袁身刚.,李丰.,陈海峰.,...&廖泉.(2005).Superstructure searching algorithm for generic reaction retrieval.J. Chem Inf. Model.,45(5),1214-1222. |
| MLA | 朱倩,et al."Superstructure searching algorithm for generic reaction retrieval".J. Chem Inf. Model. 45.5(2005):1214-1222. |
入库方式： OAI收割
来源：上海有机化学研究所
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。