Table 3. Comparison to the bound form of the poses obtained by (I) unbound docking, then (II) chain-propensity filtering, then (III) 3Å-clustering and chain-propensity filtering.

		I. Docking poses (top 5%)				II. Filtered poses				III. Clustered poses
		Hits a	Near-hits a	Total	min RMSD	Hits	Near-hits	Total	min RMSD	Close-hits a	Total	min RMSD
1B7F	frag1	0	405	1×106	2.7 Å	0	0	7863	5.3 Å	1	242	5.5 Å
	frag2	0	1461	1×106	2.7 Å	0	24	7863	4.6 Å	4	242	5.3 Å
	frag3	100	15093	1×106	1.1 Å	0	190	7863	3.9 Å	5	242	4.8 Å
	frag4	144	21305	1×106	1.5 Å	0	751	7863	3.4 Å	40	242	3.4 Å
	frag5	11	1816	1×106	0.9 Å	0	75	7863	3.6 Å	9	242	3.7 Å
	frag6	0	0	1×106	5.0 Å	0	0	7863	7.9 Å	0	242	8.0 Å
	total	255	40080	1×106		0	1040	7863		36	242
	chain b									266	10064	5.7 Å
1CVJ	frag1	5	66	6×105	1.3 Å	5	6	3268	1.3 Å	7	334	1.4 Å
	frag2	5	1906	6×105	0.9 Å	5	23	3268	0.9 Å	25	334	1.2 Å
	frag3	11	12581	6×105	1.7 Å	0	259	3268	2.0 Å	25	334	3.7 Å
	frag4	5	1496	6×105	0.8 Å	1	23	3268	1.5 Å	16	334	3.5 Å
	frag5	1	61	6×105	0.9 Å	1	3	3268	0.9 Å	6	334	3.5 Å
	frag6	0	28	6×105	2.4 Å	0	0	3268	7.1 Å	0	334	7.1 Å
	total	27	16138	6×105		12	314	3268		50	334
	chain b									266	10064	5.7 Å

^a Hits, near-hits and close-hits correspond to poses with RMSD < 2 Å, < 5 Å and < 6 Å respectively.

^b Chains are formed by 5 fragments.