Table 2. RMSD and DA Values of Best Docked (BD) and Best Cluster (BC) Conformations of Experimental (EC) and Random Conformations (RC) Calculated after Superimposition on Experimental Conformation (EC) in Redocking (ECRD, RCRD) and Cross-Docking (ECCD, RCCD) Procedures.

		ECRD		RCRD		ECCD		RCCD
entrya	PDB code	BD	BC	BD	BC	BD	BC	BD	BC
1	1UY8	5.63	4.55	4.79	4.13	2.11	2.14	3.09	2.01
2	1UYC	5.18	4.21	4.66	4.80	1.67	1.67	2.01	2.01
3	1UYD	2.67	4.42	2.59	2.59	1.77	1.77	1.28	1.28
4	1UYE	3.34	4.41	4.90	4.90	1.31	1.31	1.76	1.76
5	1UYG	7	5.39	4.86	4.86	1.5	1.5	1.8	1.8
6	1UYH	5.45	4.44	5.69	3.69	1.56	1.56	2.75	2.07
7	1UYK	6.17	5.4	5.83	5.83	1.7	1.7	2.05	2.05
13	2BT0	1.12	1.12	0.88	0.88	1.4	1.4	1.75	1.75
14	2CCS	0.82	0.82	2.7	0.49	1.40	1.40	1.37	1.37
16	2CCU	2.21	2.21	2.14	2.14	3.91	3.91	5.69	3.94
17	3B25	2.7	2.7	3.36	3.8	1.7	1.7	1.3	1.3
18	3B26	5.17	5.17	4.18	4.90	2.53	2.53	2.71	2.71
20	3B28	4	4	3.6	3.24	2.1	2.1	1.8	1.8
21	3OWB	4.73	4.44	5.57	4.46	2.76	2.14	2.87	2.27
22	3OWD	3.32	3.32	4.90	4.92	1.75	1.75	2.69	2.77
docking accuracy, DAb		23	20	17	20	80	80	67	70

^aEntry numbers are referred to those reported in Table 1 of ref (5).

^bThis refers to the percentage of correct and partially correct docked structures (RMSD values of <2 and 3 Å; respectively, see eq 1).