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学科主题: 物理有机化学
题名: 一种基于三维结构的分子相似性新定义
其他题名: A new definition of molecular similarity based on semantic relation of 3D structures
作者: 袁身刚 ; 陈海峰 ; 徐峻 ; 辛卫平
刊名: 计算机与应用化学
发表日期: 1999-01-01
卷: 16, 期:6, 页:403-410
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; Boehringer Ingelheim Pharmaceuticals Inc.
英文摘要: The usefulness of similarity models in many fields of chemistry stimulated a number of the researchers to make great efforts on finding relevant definitions of molecular similarity. A new definition of molecular similarity is proposed, based on the semantic relation of 3D structures of molecules. First, we divide the 3D structures into fragments (3D substructures) which can characterize the structural fatures of molecule. These fragments constitute a metric space in which the molecular similarity can be measured. Then we define the molecular similarity based on semantic relation between these fragments in the space. This novel method is illustrated by calculation of the molecular similarities of 16 fivecarbon alcohols.
语种: 中文
内容类型: 期刊论文
URI标识: http://ir.sioc.ac.cn/handle/331003/20543
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:
袁身刚,陈海峰,徐峻,等. 一种基于三维结构的分子相似性新定义[J]. 计算机与应用化学,1999,16(6):403-410.
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