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. Author manuscript; available in PMC: 2011 Jun 6.
Published in final edited form as: J Comput Aided Mol Des. 2008 Feb 14;22(5):269–286. doi: 10.1007/s10822-008-9174-y

Figure 9. Test ligands for PARP.

Figure 9

The left panel depicts the docked pose of test active ZINC03832208 using the tuned scoring function. The middle panel shows the same ligand docked with the default scoring function. The poses are not terribly dissimilar, but the tuned scoring function allows the ligand to make a number of appropriate polar contacts that are not made by docking with the default function. The interactions of the ligand’s amide with GLY-863 and SER-904 are characteristic of PARP inhibitors. The right panel depicts the decoy ZINC04819306 docked using the default scoring function. It ranked 138/1031 molecules (31 actives and 1000 decoys). When docked using the tuned scoring function (not shown) it ranked 961/1031.