Table 3.

ROCAUC for Individual Methods and Best Individual Performance^a

Target Class	Target	Individual Programs								Best
		AD4	DOCK6	FRED	HYBRID	PLANTS	rDock	Smina	Surflex
GPCR	ADRB1	0.68	0.78	0.77	0.65	0.86	0.81	0.79	0.80	0.86
GPCR	DRD3	0.69	0.59	0.79	0.81	0.69	0.66	0.68	0.71	0.81
ion channel	GRIA2	0.73	0.60	0.79	0.77	0.73	0.77	0.75	0.77	0.79
kinase	BRAF	0.73	0.60	0.75	0.69	0.54	0.79	0.86	0.71	0.86
kinase	CDK2	0.76	0.61	0.81	0.85	0.68	0.74	0.71	0.69	0.85
kinase	PLK1	0.60	0.48	0.80	0.75	0.65	0.68	0.57	0.60	0.80
kinase	SRC	0.65	0.64	0.65	0.66	0.52	0.68	0.67	0.66	0.68
miscellaneous	FABP4	0.67	0.54	0.84	0.82	0.74	0.60	0.77	0.79	0.84
receptor	ESR1	0.82	0.54	0.88	0.81	0.77	0.87	0.86	0.74	0.88
receptor	ESR2	0.77	0.48	0.89	0.89	0.69	0.80	0.79	0.68	0.89
other enzymes	ACE	0.78	0.72	0.80	0.84	0.84	0.62	0.61	0.76	0.84
other enzymes	GLCM	0.55	0.60	0.70	0.81	0.64	0.77	0.51	0.79	0.81
other enzymes	HDAC8	0.70	0.90	0.87	0.76	0.82	0.71	0.86	0.83	0.90
other enzymes	HIVINT	0.54	0.65	0.74	0.60	0.76	0.67	0.81	0.66	0.81
other enzymes	PDE5A	0.68	0.65	0.84	0.82	0.79	0.78	0.74	0.66	0.84
other enzymes	PTN1	0.66	0.76	0.76	0.78	0.72	0.76	0.66	0.88	0.88
protease	ADA17	0.51	0.40	0.59	0.69	0.58	0.58	0.54	0.70	0.70
protease	FA10	0.86	0.81	0.79	0.82	0.80	0.90	0.84	0.76	0.90
protease	HIVPR	0.63	0.66	0.74	0.78	0.79	0.64	0.74	0.81	0.81
protease	MMP13	0.67	0.60	0.77	0.87	0.71	0.67	0.67	0.76	0.87
protease	TRY1	0.79	0.82	0.80	0.83	0.81	0.74	0.75	0.93	0.93
	mean	0.69	0.64	0.78	0.78	0.72	0.73	0.72	0.75	0.84
	std. dev.	0.09	0.12	0.07	0.08	0.10	0.09	0.10	0.08	0.06

^aColors represent a 3-point gradient from worst (red) to best (green). “Best” indicates the best performance across docking programs.