Effects of resetting aromatic hydroxyls.

Changes in DOCK score and logAUC across several different orientational samplings shown for 2 systems: A & C) COMT B & D) ESR2). E) Mean changes shown across the 29 systems tested with any of the 5 match goals (20000, 5000, 2000, 500, 50). The mean over the 29 DUD-E targets with hydroxyls is also shown, with the highest or lowest difference over any of the 5 match goals shown with black error bars. The worst mean difference in favor of No Reset being better was 0.24 logAUC for BRAF, the worst difference for any match goal is SAHH of 0.53 logAUC for a Match Goal of 500.