. 2002 Jun;11(6):1393–1408. doi: 10.1110/ps.2830102

Table 2.

Docking flexible and rigid ligands

	Flexible ligand						Rigid Ligand
System	Time (h)^a	Orientations^a	Energy (kcal/mol)^b	RMSD (Å)^b	No. flex residues	No. confs.^c	Time (h)^a	Orientations^a	Energy (kcal/mol)^b	RMSD (Å)^b
Unbound trypsin/BPT1	11.56	18,430,899	−93.60	2.90	7	2.04E + 09	2.92	20,337,728	−64.47	5.75
Bound trypsin/BPTI	10.55	18,874,514	−96.38	1.75	7	2.04E + 09	3.02	16,523,192	−60.85	6.23
Unbound α-chymotrypsin/ovomucoid	3.35	9,420,436	−59.65	1.60	11	2.82E + 11	3.20	10,141,904	−51.95	1.60
Bound α-chymotrypsin/ovomucoid	4.69	13,413,826	−67.51	1.91	11	2.82E + 11	2.44	14,248,499	−56.73	2.05
Bound protease B/ovomucoid	5.44	9,222,117	−58.90	1.22	11	2.82E + 11	2.21	13,846,254	−39.06	2.50
Unbound TEM-1/BLIP	7.02	10,703,014	−74.21	2.39	40	2.96E + 40	3.66	12,088,477	−36.37	4.13
Bound TEM-1/BLIP	8.64	12,266,500	−97.61	1.89	40	2.96E + 40	5.73	15,837,698	−29.13	5.21
Unbound FAB/lysozyme	3.41	8,332,413	−45.98	23.44	11	1.12E + 11	0.71	2,594,998	−33.70	8.79
Bound FAB/lysozyme	3.80	5,809,043	−52.90	1.69	11	1.12E + 11	1.86	4,134,314	−31.16	7.86
Unbound barnase/barstar	1.84	2,430,168	−104.68	18.35	19	2.39E + 21	2.46	6,541,046	−70.05	17.69
Bound barnase/barstar	2.47	2,940,918	−90.26	2.41	19	2.39E + 21	1.21	3,123,504	−66.07	8.39
Unbound subtitisin/C1-2	1.98	8,733,777	−47.20	2.67	13	2.35E + 17	1.78	19,341,624	−42.20	19.16
Bound subtilisin/C1-2	3.51	16,340,507	−67.66	1.81	13	2.35E + 17	2.86	35,944,313	−33.62	19.26

^a Summed over all docking interfaces for the system.

^b For the complex with the most favorable interaction energy.

^c Number of possible conformations through recombination at the time of docking.