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学科主题: 计算机化学与化学信息学
题名: Superstructure searching algorithm for generic reaction retrieval
其他题名: 提取同类反应的超结构检索算法
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)
通讯作者: 姚建华
刊名: J. Chem Inf. Model.
发表日期: 2005
卷: 45, 期:5, 页:1214-1222
收录类别: SCI
部门归属: 上海有机化学研究所
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.
语种: 英语
相关网址: 查看原文
WOS记录号: WOS:000232208200007
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内容类型: 期刊论文
URI标识: http://ir.sioc.ac.cn/handle/331003/20615
Appears in Collections:计算机化学与化学信息学研究室_期刊论文

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Recommended Citation:
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.
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