Community benchmarks for virtual screening

@article{Irwin2008CommunityBF,
  title={Community benchmarks for virtual screening},
  author={John J. Irwin},
  journal={Journal of Computer-Aided Molecular Design},
  year={2008},
  volume={22},
  pages={193-199}
}
  • J. Irwin
  • Published 2008
  • Computer Science, Medicine
  • Journal of Computer-Aided Molecular Design
Ligand enrichment among top-ranking hits is a key metric of virtual screening. To avoid bias, decoys should resemble ligands physically, so that enrichment is not attributable to simple differences of gross features. We therefore created a directory of useful decoys (DUD) by selecting decoys that resembled annotated ligands physically but not topologically to benchmark docking performance. DUD has 2950 annotated ligands and 95,316 property-matched decoys for 40 targets. It is by far the largest… Expand
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