Table 2. Docking Success Depends on Docking Parametersa.
parameter choice | DOCK score | ScreenScore | FlexX | PLP | PMF |
---|---|---|---|---|---|
all | 18 | 18 | 16 | 18 | 10 |
any | 29 | 36 | 33 | 38 | 22 |
Success is defined as ligand within 2 Å RMSD of the crystal pose and rank in the top 5% of about 100 property-matched decoys. Astex-85 benchmark. For instance, whereas 29 targets succeeded for pose fidelity and rank using any of four parameter sets and the standard DOCK scoring function, only 18 of these succeeded with all parameter sets.