Similarity searching in files of three-dimensional chemical structures: Analysis of the BIOSTER database using two-dimensional fingerprints and molecular field descriptors

被引：65

作者：

Schuffenhauer, A

Gillet, VJ

Willett, P

机构：

[1] Univ Sheffield, Krebs Inst Biomol Res, Sheffield S10 2TN, S Yorkshire, England

[2] Univ Sheffield, Dept Informat Studies, Sheffield S10 2TN, S Yorkshire, England

来源：

JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES | 2000年 / 40卷 / 02期

关键词：

D O I：

10.1021/ci990263g

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

This paper compares the effectiveness of similarity measures based on two-dimensional fingerprints and on molecular fields for identifying pairs of bioisosteric molecules in the BIOSTER database. The results suggest that the two types of descriptor are complementary in nature, each finding some bioisosteric pairs that are not found by the other. This conclusion is confirmed by studies of groups of BIOSTER molecules that share the same activity characteristics, and by experiments that involve combining the two types of similarity measure.

引用

页码：295 / 307

页数：13

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