Benchmark of four popular virtual screening programs: construction of the active/decoy dataset remains a major determinant of measured performance

@inproceedings{Chaput2016BenchmarkOF,
  title={Benchmark of four popular virtual screening programs: construction of the active/decoy dataset remains a major determinant of measured performance},
  author={Ludovic Chaput and Juan Martinez-Sanz and Nicolas Saettel and Liliane Mouawad},
  booktitle={J. Cheminformatics},
  year={2016}
}
BACKGROUND In a structure-based virtual screening, the choice of the docking program is essential for the success of a hit identification. Benchmarks are meant to help in guiding this choice, especially when undertaken on a large variety of protein targets. Here, the performance of four popular virtual screening programs, Gold, Glide, Surflex and FlexX, is compared using the Directory of Useful Decoys-Enhanced database (DUD-E), which includes 102 targets with an average of 224 ligands per… CONTINUE READING
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Publications referenced by this paper.
SHOWING 1-10 OF 35 REFERENCES

Analysis and comparison of 2D fingerprints: insights into database screening performance using eight fingerprint methods

  • J Duan, SL Dixon, JF Lowrie, W Sherman
  • J Mol Graph Model
  • 2010
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