Table 3. EF at FPF of 0.001 Determined on Training and Test Sets of Best Performing Ensembles Selected To Maximize EF at FPF of 0.001^a.

	androgen receptor			CDK2			PPAR-δ
method	size	training	test	size	training	test	size	training	test
exhaustive	4	232.1 ± 87.2	151.8 ± 73.9	2	211.9 ± 57.9	148.3 ± 50.3	3	183.3 ± 83.0	116.7 ± 64.04
slow heuristic	4	232.1 ± 87.2	151.8 ± 73.9	2	211.9 ± 57.9	148.3 ± 50.3	3	183.3 ± 83.0	116.7 ± 64.04
fast heuristic	3	232.1 ± 87.2	133.9 ± 70.1	1	207.63 ± 57.5	152.5 ± 50.9	2	175.0 ± 76.6	125.0 ± 62.2

^aThe column labeled “size” gives the number of target conformations in the optimally performing ensemble identified by each method; 95% confidence intervals are given. Androgen receptor ensembles were constructed from 10 MD conformations identified using pocket volume clustering and a crystal structure. CDK2 ensembles were constructed from five MD conformations identified using RMSD-based pocket clustering and a crystal structure. PPAR δ ensembles were constructed from 12 crystal structures.