TEST CASES: RELIABILITY AND SPEED
|
CPU time for 99% reliable docking*
|
|
RW
|
MMCSA
|
TRUST
|
SAS
|
| Benzamidine:Trypsin |
61 s
|
32 s
|
9.6 s
|
4.4 s
|
| Retinol:RBP |
-
|
-
|
52 s
|
5.6 s
|
| Sialic acid:Hemagglutinin |
-
|
-
|
-
|
11 min
|
| 3-TAPAP:trypsin |
-
|
-
|
-
|
12 min
|
|
*CPU time on 1 processor of DEC alpha 400/100
(based on 50 runs).
A - sign means that the algorithm failed to dock the ligand. The 99 %
confidence level is based on extrapolation, e.g. if 1 run of docking yields
50% success and requires t CPU time, then 7 independent runs should
give a success rate p=1-(1-0.57)
= 0.992, requiring 7t CPU time.