Table 3.
Runtime (seconds) per ligand needed in virtual screening using different pharmacophore models. All the virtual screening was run on a single core using either 2.5GHz quad-core AMD2380 or 2.1GHz 12-core AMD6172 processors. On average, running the virtual screening on AMD2380 is faster than running on AMD6172 by about 18%.
| fXa:1F0S | fXa:1MQ6 | fXa:1NFU | HIVPR:1AJV | pcDHFR:1DAJ | ||||||
|---|---|---|---|---|---|---|---|---|---|---|
| Distance Cutoff (Å) | 1.0 | 1.5 | 1.0 | 1.5 | 1.0 | 1.5 | 1.0 | 1.5 | 1.0 | 1.5 |
| posHS | 1.7 | 2.0 | 1.7 | 5.3 | 1.6 | 2.3 | 1.1 | 2.1 | 0.9 | 1.8 |
| T0.25 | 1.3 | 1.4 | 1.5 | 1.8 | 1.2 | 1.2 | 1.1 | 1.1 | 0.5 | 0.5 |
| T0.50 | 1.2 | 1.5 | 1.4 | 2.7 | 1.2 | 1.5 | 1.1 | 1.7 | 0.5 | 1.0 |
| T0.75 | 1.2 | 2.1 | 1.4 | 5.1 | 1.2 | 2.2 | 1.1 | 2.1 | 0.6 | 1.4 |
| allHS | 1.6 | 2.4 | 1.6 | 6.2 | 1.8 | 4.3 | 1.5 | 4.0 | 1.5 | 3.3 |
| FPP | 1225.2 | 1467.6 | 1205.7 | 933.9 | 895.9 | |||||