Comparison of fingerprint-based methods for virtual screening using multiple bioactive reference structures

被引：249

作者：

Hert, J

Willett, P

Wilton, DJ

机构：

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

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

[3] Novartis Inst BioMed Res, Discovery Technol Ctr, Compound Logist & Properties Unit, CH-4002 Basel, Switzerland

来源：

JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES | 2004年 / 44卷 / 03期

关键词：

D O I：

10.1021/ci034231b

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Fingerprint-based similarity searching is widely used for virtual screening when only a single bioactive reference structure is available. This paper reviews three distinct ways of carrying out such searches when multiple bioactive reference structures are available: merging the individual fingerprints into a single combined fingerprint; applying data fusion to the similarity rankings resulting from individual similarity searches; and approximations to substructural analysis. Extended searches on the MDL Drug Data Report database suggest that fusing similarity scores is the most effective general approach, with the best individual results coming from the binary kernel discrimination technique.

引用

收藏

页码：1177 / 1185

页数：9

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