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. Author manuscript; available in PMC: 2014 Aug 26.
Published in final edited form as: J Chem Inf Model. 2013 Feb 12;53(8):1893–1904. doi: 10.1021/ci300604z

Figure 4.

Figure 4

A summary of docking performance across all 54 compounds and 5 targets for the Vina-Vina and custom-custom dock-rank methods. The “first pose” RMSD is the RMSD to the crystal ligand of just the top-ranked pose while the “any pose” RMSD is the best RMSD of any of the 40 poses returned by docking. Our custom scoring function does a better job of sampling low RMSD poses when crossdocking, as indicated by the “any pose” results, but Vina does better at selecting low RMSD poses as the top-ranked poses.