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. Author manuscript; available in PMC: 2012 Jun 26.
Published in final edited form as: J Med Chem. 2006 Nov 16;49(23):6789–6801. doi: 10.1021/jm0608356

Table 3.

Docking statistics on six representative targets.

Receptor Unique
molecules
scored a 		Total
molecules
scored b 		Orientations
sampled per
molecule		 Conformations
sampled per
molecule		 Total
configurations
scored b 		Total
time
(h) c
ER 97,427 416,990 1,895 6,543 2.69 × 1010 54.4
P38 MAP 93,887 294,917 592 7,875 8.97 × 109 20.1
TK 37,240 180,451 3,437 4,302 2.67 × 109 21.9
ADE 85,053 297,400 14,632 5,308 2.19 × 1010 65.5
ALR2 98,724 430,313 4,272 10,109 1.44 × 1011 296.4
InhA 97,668 429,579 2,325 6,809 5.87 × 1010 123.5
a

. Only orientations and configurations passing the steric filter were scored.

b

. Some molecules were represented in the database in multiple rigid fragment, protonation and tautomeric forms.

c

. Scaled to reflect time on a 2800 MHz Pentium IV.