Approaches to measure chemical similarity - A review

被引:311
作者
Nikolova, N [1 ]
Jaworska, J [1 ]
机构
[1] Procter & Gamble Co, Eurocor, Cent Prod Safety, B-1853 Strombeek Bever, Belgium
来源
QSAR & COMBINATORIAL SCIENCE | 2004年 / 22卷 / 9-10期
关键词
similarity; neighborhood behavior; QSAR; applicability domain;
D O I
10.1002/qsar.200330831
中图分类号
R914 [药物化学];
学科分类号
100701 ;
摘要
Although the concept of similarity is a convenient for humans, a formal definition of similarity between chemical compounds is needed to enable automatic decision-making. The objective of similarity measures in toxicology and drug design is to allow assessment of chemical activities. The ideal similarity measure should be relevant to the activity of interest. The relevance could be established by exploiting the knowledge about fundamental chemical and biological processes responsible for the activity. Unfortunately, this knowledge is rarely available and therefore.
引用
收藏
页码:1006 / 1026
页数:21
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