Table 3.

Mean and standard deviation of ROC_AUC and BEDROC values derived from a ROCS-based 3-D molecular similarity search using the rank by maximum similarity (Max-Sim) and maximum z-score (maxZ) methods.

	ROC_AUC					BEDROC
	Max-Sim		maxZ			Max-Sim		maxZ
Dataset	Mean	Std	Mean	Std	%Diffa	Mean	Std	Mean	Std	%Diffb
AHR	0.588	0.004	0.603	0.004	2.5	0.112	0.003	0.126	0.003	12.7
AR	0.729	0.007	0.749	0.015	2.7	0.201	0.010	0.234	0.013	16.2
ARE	0.547	0.004	0.560	0.005	2.5	0.090	0.003	0.101	0.002	12.6
AR-lbd	0.645	0.020	0.661	0.023	2.4	0.168	0.014	0.208	0.012	23.3
Aromatase	0.562	0.011	0.579	0.013	3.1	0.068	0.005	0.080	0.004	17.2
ATAD5	0.663	0.010	0.686	0.012	3.5	0.164	0.009	0.183	0.009	11.5
ER	0.685	0.007	0.703	0.009	2.6	0.168	0.007	0.184	0.005	10.1
ER-lbd	0.679	0.007	0.697	0.008	2.8	0.181	0.006	0.201	0.006	11.0
HSE	0.526	0.011	0.538	0.012	2.3	0.078	0.005	0.085	0.005	8.7
MMP	0.553	0.002	0.568	0.003	2.6	0.119	0.003	0.127	0.001	7.0
P53	0.575	0.009	0.590	0.011	2.5	0.091	0.006	0.101	0.004	11.2
PPARg	0.569	0.016	0.592	0.020	3.9	0.104	0.010	0.114	0.008	9.7
Mean					2.8					12.6

^aPercent difference between mean ROC_AUC values for Max-Sim and maxZ methods.

^bPercent difference between mean BEDROC values for Max-Sim and maxZ methods.