Table 3.

Results of blind docking of the investigated systems using flexible ligands

				Classb			Subclassc
Systema	No. of trials	No of evaluations ×106	Serial no.	Edocked (min) kcal/mole	RMSD (min) Å	N	Edocked (avg.) kcal/mole	RMSD (avg.) Å	N	CPU (h)
B1	100	10	1	−10.66	9.008	6	—	—	—	30
			2	−9.79	2.458	12	−9.39	1.005	2
B2	500	5	1	−10.70	9.037	25	—	—	—	62
			2	−9.79	2.421	68	−8.88	1.075	14
B3	100	50	1	−10.47	8.514	6	—	—	—	124
			2	−9.82	2.433	18	−8.95	1.065	1
C1	100	10	1	−11.52	0.712	9	−11.11	0.847	8	10
C2	500	5	1	−11.53	0.716	41	−11.18	0.905	39	52
C3	100	50	1	−11.53	0.723	38	−11.51	0.740	37	103
Cw1	100	10	1	−14.32	0.739	6	−13.10	0.989	6	27
Cw2	500	5	1	−14.38	0.680	17	−14.14	0.845	17	40
Cw3	100	50	1	−14.41	0.706	22	−14.08	0.775	22	80
D1	100	10	1	−8.41	1.362	18	−8.32	1.402	7	19
D2	500	5	1	−8.41	1.367	67	−8.27	1.448	20	57
D3	500	50	1	−8.43	1.314	88	−8.36	1.362	31	570
E1	100	10	1	−13.20	0.178	16	−13.08	0.254	5	27
(4.908)d
E2	500	5	1	−13.13	0.226	46	−12.52	0.710	10	67
(4.961)d
E3	100	50	1	−13.33	0.000	17	−13.27	0.148	7	138
(4.930)d
F1	100	10	1	−10.07	0.675	12	−9.92	0.707	10	29
F2	500	5	1	−9.99	0.521	35	−9.64	0.830	11	78
F3	100	50	1	−10.15	1.308	13	−9.97	0.787	5	155
G1	100	10	—	−11.03	28.048	2	—	—	—	47
G2	500	5	1	−11.41	1.960	14	−11.02	1.581	4	119
G3	100	50	1	−12.28	1.852	6	−12.275	1.740	2	235
H1	100	10	1	−14.48	17.496	19	—	—	—	27
			4	−10.96	4.733	5	—	—	—
H2	500	5	1	−14.31	17.541	95	—	—	—	56
			4	−11.78	5.036	10	—	—	—
H3	100	50	1	−14.40	17.613	29	—	—	—	114
			4	−11.62	4.251	6	—	—	—
Hw1	100	10	1	−11.60	1.855	9	−10.87	1.533	5	21
Hw2	500	5	1	−11.21	1.681	42	−10.66	1.330	18	57
Hw3	100	50	1	−11.86	3.701	20	−11.12	1.556	16	162
I1	100	10	1	−11.74	7.543	6	—	—	—	43
I2	500	5	1	−11.63	7.256	9	—	—	—	213
I3	500	50	1	−11.86	7.418	23	—	—	—	1017
J1	100	10	1	−10.88	7.590	3	—	—	—	41
J2	500	5	1	−12.03	1.584	10	−12.03	1.584	1	102
J3	100	50	1	−12.41	1.545	5	−12.38	1.523	2	161

See notes for Table 2.