Table 4.

Comparison of the AUC averages as generated by the EFO algorithm with one (EFO I), two (EFO II) and three (EFO III) variables with those reported in the three reference studies based on interaction fingerprints (PADIF [7]), pharmacophore mapping (mRAISE [28]) and machine learning-based scoring (ML [26]). ΔAUC compares the AUC averages as obtained with one and three variables (EFO I vs. EFO III) and thus encodes the overall enhancement exerted by the here described consensus strategy. Underlined values indicate the best results.

DUD Name	Protein class	EFO I	EFO II	EFO III	ΔAUC	PADIF	mRAISE	ML
CDK2	Kinases	0.78	0.82	0.82	0.04	0.81	0.67	0.88
EGFr	Kinases	0.67	0.68	0.70	0.03	0.91	0.96	0.95
FGFr1	Kinases	0.86	0.88	0.97	0.11	0.49	0.54	0.95
HSP90	Kinases	0.71	0.72	0.72	0.01	0.60	0.80	0.93
P38 MAP	Kinases	0.62	0.77	0.77	0.15	0.68	0.34	0.94
PDGFrb	Kinases	0.53	0.57	0.64	0.11	n.a.	0.35	0.97
SRC	Kinases	0.62	0.72	0.84	0.22	0.70	0.45	0.98
TK	Kinases	0.66	0.96	0.96	0.30	0.71	0.88	0.65
VEGFr2	Kinases	0.66	0.72	0.72	0.06	0.60	0.44	0.96
Mean	Kinases	0.68	0.76	0.79	0.11	0.69	0.60	0.91
ACE	Metalloenzymes	0.68	0.74	0.77	0.09	0.46	0.91	0.81
ADA	Metalloenzymes	0.79	0.91	0.91	0.12	0.90	0.73	0.90
COMT	Metalloenzymes	0.52	0.74	0.99	0.47	0.63	0.85	0.73
PDE5	Metalloenzymes	0.74	0.82	0.79	0.05	0.70	0.61	0.86
Mean	Metalloenzymes	0.68	0.80	0.87	0.18	0.67	0.78	0.83
AR	NHR	0.69	0.78	0.83	0.14	0.61	0.89	0.90
ER agonist	NHR	0.79	0.81	0.81	0.02	0.83	0.94	0.81
ER antagonist	NHR	0.87	0.86	0.97	0.10	0.93	0.92	0.83
GR	NHR	0.75	0.79	0.80	0.05	0.47	0.67	0.84
MR	NHR	0.77	0.94	0.97	0.20	0.81	0.85	0.87
PPAR	NHR	0.79	0.85	0.85	0.06	0.50	0.96	0.72
PR	NHR	0.73	0.77	0.79	0.06	0.72	0.71	0.91
RXRa	NHR	0.99	0.99	0.99	0.00	0.93	0.90	0.83
Mean	NHR	0.80	0.85	0.88	0.08	0.73	0.86	0.84
FXa	Serine proteases	0.85	0.88	0.88	0.03	0.67	0.71	0.89
Thrombin	Serine proteases	0.86	0.98	0.99	0.13	0.83	0.68	0.79
Trypsin	Serine proteases	0.97	0.98	0.99	0.02	0.95	0.68	0.78
Mean	Serine proteases	0.89	0.95	0.95	0.06	0.82	0.69	0.82
AChE	Other enzymes	0.71	0.71	0.77	0.06	0.65	0.75	0.65
ALR2	Other enzymes	0.66	0.70	0.68	0.02	0.54	0.61	0.68
AmpC	Other enzymes	0.62	0.91	0.93	0.31	0.53	0.91	0.58
COX-1	Other enzymes	0.66	0.68	0.72	0.06	0.39	0.59	0.86
COX-2	Other enzymes	0.93	0.92	0.92	-0.01	0.83	0.94	0.97
GPB	Other enzymes	0.91	0.92	0.93	0.02	0.88	0.92	0.66
HIVPR	Other enzymes	0.81	0.82	0.82	0.01	0.56	0.65	0.91
HIVRT	Other enzymes	0.70	0.75	0.81	0.11	0.56	0.64	0.88
HMGR	Other enzymes	0.64	0.77	0.71	0.07	0.87	0.95	0.96
InhA	Other enzymes	0.64	0.89	0.89	0.25	0.77	0.58	0.95
NA	Other enzymes	0.88	0.89	0.89	0.01	0.93	0.99	0.87
PARP	Other enzymes	0.86	0.96	0.96	0.10	0.74	0.63	0.71
PNP	Other enzymes	0.77	0.92	0.94	0.17	0.78	0.99	0.89
SAHH	Other enzymes	0.94	0.97	0.98	0.04	0.97	0.98	0.84
DHFR	Other enzymes	0.99	0.99	0.99	0.00	0.91	0.99	0.96
GART	Other enzymes	0.96	0.99	0.99	0.03	0.96	0.95	0.48
Mean	Other enzymes	0.79	0.86	0.87	0.08	0.74	0.82	0.80
Overall mean		0.76	0.84	0.86	0.10	0.73	0.76	0.84