Decoys for docking.

  title={Decoys for docking.},
  author={Alan P. Graves and Ruth Brenk and Brian K. Shoichet},
  journal={Journal of medicinal chemistry},
  volume={48 11},
Molecular docking is widely used to predict novel lead compounds for drug discovery. Success depends on the quality of the docking scoring function, among other factors. An imperfect scoring function can mislead by predicting incorrect ligand geometries or by selecting nonbinding molecules over true ligands. These false-positive hits may be considered "decoys". Although these decoys are frustrating, they potentially provide important tests for a docking algorithm; the more subtle the decoy, the… CONTINUE READING
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