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学科主题: 计算机化学与化学信息学
题名: 对化学反应数据分类获取反应知识的新方法
其他题名: A novel approach to acquire reaction knowledge by classification of reaction data
作者: 朱倩 ; 姚建华 ; 李丰 ; 陈海峰 ; 袁身刚
通讯作者: 袁身刚
刊名: 化学学报
发表日期: 2004-01-01
卷: 62, 期:2, 页:112-119
收录类别: SCI
部门归属: 中国科学院上海有机化学研究所
英文摘要: Although a huge amount of reaction data are available, chemists still feel inconvenient to find relevant information from these data. The main reason is that the current reaction databases are based on substructure searching which is an approach quite different from that chemists often use. This problem is solved by a novel approach, which acquires reaction knowledge finely described in a layer model by executing twice classification on the reactions. In the first layer classification the reactions are classified in a hyperspace created based on a set of widely applicable reaction descriptors named first order reaction descriptors. On the basis of the results of the first classification, we can extract the common structural characteristics that are used as the reaction descriptors in the second layer classification and lead to a finer classification. Thus, we can obtain the reaction cores from the second finer classification of the reactions. By integration of specific reactions, reaction cores and reaction types, the reaction knowledge can be more rationally organized in a generic reaction knowledge base with better utilization.
语种: 中文
内容类型: 期刊论文
URI标识: http://ir.sioc.ac.cn/handle/331003/20613
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:
朱倩,姚建华,李丰,等. 对化学反应数据分类获取反应知识的新方法[J]. 化学学报,2004,62(2):112-119.
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