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学科主题: 计算机化学与化学信息学
题名: R-基团相似性的比较
其他题名: Comparison of the R-group similarity
作者: 朱倩 ; 姚建华 ; 李丰 ; 陈海峰 ; 袁身刚
通讯作者: 姚建华
刊名: 化学学报
发表日期: 2004-01-01
卷: 62, 期:17, 页:1585-1589
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: This work is mainly concerned with the comparison of the similarities of the R-groups. Each R-group is based on several descriptors, such as electronegativity, hydrogen-bond acceptor, hydrogen-bond donor etc., which will affect reactions obviously and can be calculated conveniently. Since the environment with very long distance from the reaction core has relatively small effect on the reaction, the comparison partners of R-group can be regarded as some substructures that have through-bond of up to six from the point of substitution on the reaction core. This work proposed a method based on the description of R-group and the constraints of distance to compare the R-group similarities, which represented an R-group with a 45 dimensional vector and converted the comparison of chemical structures into the corresponding multiple vectors. Employing this method, we successfully distinguished a large number of R-group similarities, and realized the goal of predicating the similarity of unknown chemical compounds.
语种: 中文
内容类型: 期刊论文
URI标识: http://ir.sioc.ac.cn/handle/331003/20603
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. R-基团相似性的比较[J]. 化学学报,2004,62(17):1585-1589.
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