A comparison of the pharmacophore identification programs: Catalyst, DISCO and GASP

被引：109

作者：

Patel, Y

Gillet, VJ

Bravi, G

Leach, AR

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] GlaxoSmithKline, Stevenage SG1 2NY, Herts, England

来源：

JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN | 2002年 / 16卷 / 8-9期

基金：

英国工程与自然科学研究理事会;

关键词：

pharmacophore identification; protein ligand interactions; pharmacophoric features; structural alignment; conformational flexibility;

D O I：

10.1023/A:1021954728347

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

Three commercially available pharmacophore generation programs, Catalyst/HipHop, DISCO and GASP, were compared on their ability to generate known pharmacophores deduced from protein-ligand complexes extracted from the Protein Data Bank. Five different protein families were included Thrombin, Cyclin Dependent Kinase 2, Dihydrofolate Reductase, HIV Reverse Transcriptase and Thermolysin. Target pharmacophores were defined through visual analysis of the data sets. The pharmacophore models produced were evaluated qualitatively through visual inspection and according to their ability to generate the target pharmacophores. Our results show that GASP and Catalyst outperformed DISCO at reproducing the five target pharmacophores.

引用

页码：653 / 681

页数：29

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