Superstructure searching algorithm for generic reaction retrieval

Qian Zhu

doi:10.1021/ci0496402

2005-07-15

PRE

DOI：10.1021/ci0496402

原文链接

摘要

En 中文

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.

Keyword:

REACTION KNOWLEDGE

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对已上传原文的论文进行重点信息的提取，主要内容包括：简要概述、研究摘要、背景介绍、关键亮点、图文解析、展望与总结。

期刊

Journal of Chemical Information and Modeling

IF:

5.3

论文数:

9.2K

被引数:

4.0W

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