Comparison of Topological, Shape, and Docking Methods in Virtual Screening
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https://figshare.com/articles/dataset/Comparison_of_Topological_Shape_and_Docking_Methods_in_Virtual_Screening/2994655
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资源简介：
Virtual screening benchmarking studies were carried out on 11 targets to evaluate the performance of three
commonly 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 assembled
from both the MDDR and the Merck compound databases. Averaged over multiple targets, ligand-based
methods outperformed docking algorithms. This was true for 3D ligand-based methods only when chemical
typing was included. Using mean enrichment factor as a performance metric, Glide appears to be the best
docking method among the three with FRED a close second. Results for all virtual screening methods are
database dependent and can vary greatly for particular targets.
创建时间：
2016-02-28
