Table 2.

Docking Statistics for Hierarchy and Rigid Docking

		Hierarchy docking				Rigid docking
system		Moleculesa	Confsb	Orientationsc	Time (h)d	Moleculesa	Confsb	Orientationsc	Time (h)d
apo	AChE	74,922	1.7 × 109	3,605.20	10.57	35,053	35,053	4,468.10	5.92
holo	AChE	77,255	2.6 × 109	3,578.20	11.9	36,302	36,302	4,384.00	6.27
apo	Aden. Kin.	90,253	3.8 × 109	525.4	5.29	47,273	47,273	679.5	2.59
holo	Aden. Kin.	123,224	8.0 × 109	1,771.70	50.75	99,428	99,428	1,905.70	10.49
apo	Phos. C	122,876	8.8 × 109	1,237.10	30.31	105,076	105,076	1,419.00	14.28
holo	TS	53,917	6.8 × 108	2,440.90	11.33	22,835	22,835	2,783.00	4.29
holo	thrombin*	235,661	1.3 × 1010	7,648.40	122.49	194,575	194,575	7,808.10	30.46
holo	Neut. Endo.	130,445	7.0 × 109	5,040.30	77.57	126,117	126,117	5,006.80	18.8
apo	DHFR	101,990	4.6 × 109	3,765.30	36.99	72,166	72,166	4,079.00	7.8
holo	DHFR	49,540	1.2 × 109	3,985.80	10.69	19,405	19,405	4,472.60	5.1

^aNumber of molecules successfully built into the binding site.

^bTotal conformations docked.

^cAverage orientations per molecule.

^dTotal CPU time for the docking run, scaled to reflect docking time on a single 800 MHz Pentium III.

^*Results are combined from two independent calculations.