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学科主题: 计算机化学与化学信息学
题名: Construction of a generic reaction knowledge base by reaction data mining
其他题名: 用反应数据挖掘的方法构建通用反应知识库
作者: Wang K(王可) ; Wang LS(王利莎) ; Yuan Q(袁琼) ; Luo SW(罗时玮) ; Yao JH(姚建华) ; Yuan SG(袁身刚) ; Zheng CZ(郑崇直) ; Josef Brandt
通讯作者: 袁身刚
刊名: J. Mol. Graphics Modell.
发表日期: 2001-01-01
卷: 19, 期:5, 页:427-423
收录类别: SCI
部门归属: 中国科学院上海有机化学研究所计算机化学与化学信息研究室
英文摘要: As synthesis by combinatorial chemistry and high throughput screening have become well-established strategies in the drug discovery process, chemists face increased challenges in managing large amounts of data and using these data to design more diverse and focused libraries. As synthesis is an intuitive and empirical process, however, the classica; approaches to computer-assisted synthesis planning do not fully satisfy the needs of the synthetic chemist. We describe a novel computational thchnique for extracting reacion data and building a generic reaction knowledge base (GRKB) jto provide chemists with useful and well-organized knowledge. The method consists of three key steps:(1) the automatic recognition of reaction centers, (2) the definition of a hierarchy of reaction patterns, and (3) the organization of the generic reacton knowledge. Significant reaction knowledge has been discovered via mining a subset of the InfoChem Reaction database. A frame system has been constructed to store and retrieve the GRKB. Applications of this GRKB to synthesis planning are illustrated.
语种: 英语
相关网址: 查看原文
WOS记录号: WOS:000170738800004
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内容类型: 期刊论文
URI标识: http://ir.sioc.ac.cn/handle/331003/20569
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:
Wang K,Wang LS,Yuan Q,et al. Construction of a generic reaction knowledge base by reaction data mining[J]. J. Mol. Graphics Modell.,2001,19(5):427-423.
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