Table 5.

Mean and standard deviation of ROC_AUC and BEDROC values derived from a fingerprint-based similarity search using the rank by maximum similarity (Max-Sim) and rank by aggregated score (AS) methods, using 10,000 structurally diverse compounds as inactive compounds.

	ROC_AUC					BEDROC
	Max-Sim		AS			Max-Sim		AS
Dataset	Mean	Std	Mean	Std	%Diffa	Mean	Std	Mean	Std	%Diffb
AHR	0.730	0.010	0.758	0.009	3.8	0.337	0.023	0.407	0.017	20.8
AR	0.754	0.012	0.768	0.011	1.9	0.436	0.024	0.596	0.017	36.8
ARE	0.535	0.007	0.549	0.009	2.6	0.224	0.021	0.258	0.024	15.2
AR-lbd	0.790	0.018	0.807	0.021	2.2	0.550	0.020	0.614	0.030	11.6
Aromatase	0.621	0.024	0.663	0.023	6.7	0.202	0.040	0.289	0.036	43.2
ATAD5	0.653	0.024	0.666	0.025	2.0	0.268	0.021	0.281	0.023	4.9
ER	0.600	0.009	0.567	0.014	−5.5	0.197	0.010	0.136	0.021	−30.8
ER-lbd	0.683	0.018	0.712	0.017	4.2	0.366	0.030	0.461	0.019	25.8
HSE	0.553	0.013	0.576	0.016	4.2	0.118	0.018	0.147	0.026	24.4
MMP	0.651	0.016	0.689	0.012	5.9	0.336	0.029	0.454	0.019	35.0
P53	0.573	0.018	0.594	0.020	3.6	0.203	0.026	0.202	0.020	−0.2
PPARg	0.689	0.023	0.689	0.022	0.0	0.278	0.024	0.245	0.043	−12.0
Mean					2.6					14.6

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

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