Similarity searching in databases of flexible 3D structures using smoothed bounded distance matrices

被引：21
|
作者：
Raymond, JW
Willett, P
机构：
[1] Ann Arbor Labs, Pfizer Global Res & Dev, Ann Arbor, MI 48105 USA
[2] Univ Sheffield, Krebs Inst Biomolec Res, Sheffield S10 2TN, S Yorkshire, England
[3] Univ Sheffield, Dept Informat Sci, Sheffield S10 2TN, S Yorkshire, England
来源：
JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES | 2003年 / 43卷 / 03期
关键词：
D O I：
10.1021/ci034002p
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
This paper describes a method for calculating the similarity between pairs of chemical structures represented by 3D molecular graphs. The method is based on a graph matching procedure that accommodates conformational flexibility by using distance ranges between pairs of atoms, rather than fixing the atom pair distances. These distance ranges are generated using triangle and tetrangle bound smoothing techniques from distance geometry. The effectiveness of the proposed method in retrieving other compounds of like biological activity is evaluated, and the results are compared with those obtained from other, 2D-based methods for similarity searching.
引用
收藏
页码：908 / 916
页数：9
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