Table 1 |
|||
|
CPU time to query the fifteen million conformer database with a single conformer |
|||
| Method |
CPU Time (min.) |
||
|
|
|||
| Average |
Minimum |
Maximum |
|
|
|
|||
| ROCS |
136 |
113 |
216 |
| AR-0.73 (Total)a |
1.28 |
0.33 |
3.32 |
| AR-0.73 (Screening part) |
1.11 |
0.17 |
3.13 |
| AR-0.74 (Screening part) |
0.65 |
0.15 |
1.85 |
| AR-0.75 (Screening part) |
0.38 |
0.11 |
1.15 |
| Query vs. 5 534 AR Reference Shapes |
0.17 |
0.12 |
0.27 |
|
a Total time includes screening plus the required 5 534 initial alignments between reference shapes and the query. | |||
Fontaine et al. Chemistry Central Journal 2007 1:12 doi:10.1186/1752-153X-1-12 |
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