Comparison of Topological, Shape, and Docking Methods in Virtual Screening
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- 作者：Georgia B. McGaughey ; Robert P. Sheridan ; Christopher I. Bayly ; J. Chris Culberson ; Constantine Kreatsoulas ; Stacey Lindsley ; Vladimir Maiorov ; Jean-Francois Truchon ; Wendy D. Cornell
- 刊名：Journal of Chemical Information and Modeling
- 出版年：2007
- 出版时间：July 2007
- 年：2007
- 卷：47
- 期：4
- 页码：1504 - 1519
- 全文大小：411K
- 年卷期：v.47,no.4(July 2007)
- ISSN：1549-960X
文摘
Virtual screening benchmarking studies were carried out on 11 targets to evaluate the performance of threecommonly used approaches: 2D ligand similarity (Daylight, TOPOSIM), 3D ligand similarity (SQW, ROCS),and protein structure-based docking (FLOG, FRED, Glide). Active and decoy compound sets were assembledfrom both the MDDR and the Merck compound databases. Averaged over multiple targets, ligand-basedmethods outperformed docking algorithms. This was true for 3D ligand-based methods only when chemicaltyping was included. Using mean enrichment factor as a performance metric, Glide appears to be the bestdocking method among the three with FRED a close second. Results for all virtual screening methods aredatabase dependent and can vary greatly for particular targets.