. Author manuscript; available in PMC: 2010 Feb 1.

Published in final edited form as: J Chem Inf Model. 2009 Feb;49(2):444–460. doi: 10.1021/ci800293n

Table 3.

Calculated AU-ROC with p values from ROC Curves for 5 Docking Programs, Native Score and Cscore (unrelaxed) Functions.

Docking Program / Validation Set	Native Score^a	F-Score	PMF-Score	G-Score	D-Score	ChemScore
DOCK - ZINC	0.835 (<.001)	0.804 (.001)	0.962 (<.001)	0.533 (.338)	0.721 (.007)	0.540 (.297)
DOCK - Schrödinger	0.770 (<.001)	0.793 (.001)	0.932 (<.001)	0.584 (.110)	0.689 (.008)	0.538 (.271)
DOCK - ACD	0.902 (<.001)	0.860 (<.001)	0.958 (<.001)	0.652 (.021)	0.794 (<.001)	0.633 (.010)

FlexX - ZINC	see F-Score^b	0.813 (<.001)	0.932 (<.001)	0.394 (.854)	0.588 (.183)	0.317 (.998)
FlexX - Schrödinger	see F-Score^b	0.746 (<.001)	0.889 (<.001)	0.386 (.887)	0.528 (.376)	0.289 ( .999)
FlexX - ACD	see F-Score^b	0.891 (<.001)	0.915 (<.001)	0.491 (.534)	0.701 (.006)	0.506 (.461)

Glide - ZINC	0.971 (<.001)	0.941 (<.001)	0.939 (<.001)	0.558 (.182)	0.666 (.039)	0.547 (.267)
Glide - Schrödinger	0.982 (<.001)	0.947 (<.001)	0.889 (<.001)	0.709 (<.001)	0.654 (.004)	0.651 (.010)
Glide - ACD	0.977 (<001)	0.975 (<.001)	0.936 (<.001)	0.588 (.029)	0.738 (<.001)	0.728 (<.001)

Surflex - ZINC	0.985 (<.001)	0.980 (<.001)	0.956 (<.001)	0.189 (>.999)	0.436 (.755)	0.506 (.472)
Surflex - Schrödinger	0.978 (<.001)	0.963 (<.001)	0.880 (<.001)	0.117 (>.999)	0.251 (.999)	0.360 (.966)
Surflex - ACD	0.975 (<.001)	0.975 (<.001)	0.926 (<.001)	0.221 (>.999)	0.467 (.661)	0.508 (.448)

GOLD - ZINC	0.763 (.002)	0.923 (<.001)	0.930 (<.001)	0.398 (.883)	0.401 (.862)	0.237 (>.999)
GOLD - Schrödinger	0.778 (<.001)	0.846 (<.001)	0.827 (<.001)	0.345 (.993)	0.197 (>.999)	0.185 (>.999)

p values <.05 for AU-ROC values >.5 indicate statistically significant improvement over random selection, p values <.05 for AU-ROC values <.5 indicate statistically significant decrement over random selection.

F-Score is the native scoring function for the FlexX docking program.