. 2013 Aug 29;8(8):e72096. doi: 10.1371/journal.pone.0072096

Table 2. Summary of structure prediction accuracy in unbound docking.

	shotgun refined					ZDOCK refined					ReplicaDock refined
Target	CQ¹	L_rms	I_rms	f_nat	f_nonnat	CQ¹	L_rms	I_rms	f_nat	f_nonnat	CQ¹	L_rms	I_rms	f_nat	f_nonnat
1a2k	0	43.76	13.51	0.000	1.000	0	38.93	15.42	0.000	1.062	0	30.01	12.32	0.146	1.729
1a2y	0	21.73	12.39	0.000	1.295	0	22.91	6.98	0.068	1.455	0	24.48	7.64	0.023	1.273
1acb	0	17.51	7.62	0.014	0.667	*	9.81	3.89	0.145	0.899	**	4.87	2.70	0.333	0.580
1bvn	0	17.78	7.68	0.068	0.753	0	14.73	6.10	0.110	1.014	*	4.72	2.48	0.274	0.781
1cse	0	17.63	7.98	0.013	1.228	0	18.93	7.81	0.000	0.823	*	12.44	3.90	0.241	0.544
1e96	0	39.15	8.17	0.000	1.366	0	17.80	6.26	0.122	1.146	0	27.70	7.01	0.000	1.951
1f7z	0	17.72	3.81	0.098	0.705	0	14.40	3.73	0.066	1.066	0	17.70	4.16	0.197	0.836
1fm9	0	49.56	17.72	0.000	0.606	**	4.03	2.60	0.364	0.455	0	58.34	19.29	0.000	1.242
1fqj	0	40.84	12.25	0.000	1.283	0	43.10	13.27	0.000	1.150	0	27.66	11.89	0.000	2.250
1jps	0	28.48	7.35	0.014	0.803	*	13.23	3.17	0.254	0.620	0	25.41	10.73	0.000	1.070
1mlc	0	56.02	15.87	0.000	1.036	0	26.80	6.88	0.054	0.964	0	56.51	12.38	0.000	1.250
1nby	0	45.97	13.09	0.000	1.000	0	19.89	10.58	0.041	0.743	0	52.93	14.69	0.000	1.135
1oph	0	50.10	17.46	0.000	0.806	**	5.07	2.56	0.581	0.306	0	19.40	4.60	0.145	0.935
1ppe	***	2.65	0.95	0.746	0.085	***	1.76	0.79	0.761	0.197	***	2.11	0.88	0.775	0.113
1ppf	***	2.69	0.94	0.824	0.196	**	3.57	1.12	0.824	0.275	***	2.89	0.99	0.745	0.255
1r0r	0	15.11	7.13	0.106	0.621	*	10.35	2.76	0.394	0.424	*	9.17	2.47	0.455	0.394
1t6b	0	69.14	24.11	0.000	1.338	0	17.94	10.19	0.000	0.815	0	69.09	19.68	0.000	1.415
1tmq	0	19.81	11.88	0.026	0.776	**	4.94	1.43	0.579	0.447	**	4.45	1.36	0.618	0.513
1tx4	0	27.23	9.99	0.000	1.015	0	28.38	12.40	0.031	0.954	0	22.10	11.11	0.062	1.200
1v7p	0	26.58	14.58	0.016	1.081	0	23.99	8.62	0.145	1.081	0	23.53	11.85	0.048	1.290
1wq1	0	14.01	7.10	0.121	0.527	*	7.27	3.80	0.220	0.396	0	11.50	6.87	0.011	1.011
1z5y	*	4.12	1.92	0.273	0.424	*	6.18	3.22	0.333	0.500	0	10.22	5.68	0.076	0.697
2a42	0	42.29	12.10	0.000	1.250	0	82.18	23.67	0.000	1.500	0	51.95	12.84	0.021	1.667
2a5t	0	17.50	4.82	0.186	0.797	0	23.51	14.07	0.000	0.932	0	25.50	8.97	0.068	1.102
2b42	0	21.95	11.42	0.079	0.494	*	9.28	4.15	0.157	0.742	0	17.64	7.31	0.079	0.730
2bnq	0	74.85	29.64	0.000	1.182	0	57.16	16.52	0.000	1.977	0	70.08	14.78	0.000	2.341
2hle	0	24.94	12.76	0.000	0.774	*	6.63	2.91	0.464	0.405	0	36.60	10.28	0.083	0.619
2mta	*	7.25	3.34	0.457	0.630	**	10.11	2.52	0.543	0.565	0	47.15	17.22	0.000	1.543
2oob	*	8.38	3.38	0.333	0.704	0	11.03	5.51	0.111	0.852	0	11.45	6.96	0.000	0.963
2pav	0	33.95	13.71	0.035	1.158	**	3.35	1.45	0.509	0.333	*	7.65	3.00	0.421	0.877
summary	3/2**					7/6/1**					4/2/2**

Clusters are ranked by size and represented by the lowest interface energy decoy. In column ‘CQ’ (CAPRI Quality),

‘0’ indicates that none of the top 10 models was of accetable quality,

‘*’, ‘**’ and ‘***’ indicates that at least one of the top 10 models is of acceptable, medium or high quality, respectively (Section 4.7).

Columns ‘L_rms’, ‘I_rms’, ‘f_nat’ and ‘f_non-nat’ record the respective information of the best model within these top 10 models.

CQ refers to CAPRI quality.