Table 1. Average Scores and Properties for 149 Small Molecules Selected from the Virtual Screen.
| lista | Nb | DCESUM | FPSSUM | FPSES | TS | FMS | VOS | HMS | MWc | RBd |
|---|---|---|---|---|---|---|---|---|---|---|
| DCESUM | 20 | –70.3 ± 1.1 | 16.4 ± 4.2 | 7.9 ± 3.0 | –53.9 ± 4.2 | 6.0 ± 3.3 | 0.3 ± 0.1 | 5.0 ± 1.8 | 516.1 ± 17.5 | 11.9 ± 1.5 |
| FPSSUM | 25 | –57.2 ± 1.2 | 6.2 ± 0.3 | 3.3 ± 0.4 | –50.9 ± 1.3 | 5.1 ± 0.4 | 0.5 ± 0.0 | 1.7 ± 1.2 | 419.2 ± 27.5 | 7.2 ± 2.0 |
| FPSES | 17 | –57.3 ± 1.3 | 8.0 ± 1.6 | 2.9 ± 0.2 | –49.3 ± 2.3 | 5.1 ± 0.3 | 0.4 ± 0.1 | 3.5 ± 1.5 | 459.4 ± 41.5 | 8.4 ± 2.3 |
| TS | 17 | –66.3 ± 1.3 | 9.4 ± 1.3 | 4.3 ± 0.7 | –57.0 ± 0.8 | 6.1 ± 3.6 | 0.4 ± 0.1 | 2.7 ± 1.0 | 504.5 ± 26.6 | 10.1 ± 1.8 |
| FMS | 23 | –58.4 ± 2.1 | 9.6 ± 2.7 | 4.9 ± 2.1 | –48.8 ± 2.4 | 4.1 ± 0.1 | 0.5 ± 0.1 | 2.8 ± 1.7 | 439.1 ± 34.9 | 8.1 ± 2.3 |
| VOS | 22 | –57.1 ± 1.1 | 8.3 ± 1.6 | 4.5 ± 1.4 | –48.8 ± 1.4 | 5.0 ± 0.4 | 0.6 ± 0.0 | 2.0 ± 1.2 | 408.0 ± 26.3 | 7.4 ± 1.3 |
| HMS | 23 | –57.3 ± 1.5 | 7.8 ± 1.5 | 4.0 ± 1.0 | –49.5 ± 2.2 | 5.7 ± 3.2 | 0.5 ± 0.0 | 0.0 ± 0.3 | 427.4 ± 30.9 | 7.5 ± 2.2 |
| FPSWGT | 2 | –56.6 ± 0.2 | 10.0 ± 0.9 | 4.2 ± 1.7 | –46.6 ± 0.7 | 4.5 ± 0.5 | 0.4 ± 0.1 | 3.0 ± 0.2 | 462.6 ± 48.2 | 8.0 ± 1.4 |
a
DCESUM (DOCK Cartesian energy, VDW + ES, kcal/mol), FPSSUM (VDW + ES footprint similarity, Euclidian distance, kcal/mol), FPSES (ES footprint similarity, Euclidian distance, kcal/mol), TS (total score = DCESUM + FPSSUM, kcal/mol), FMS (pharmacophore matching similarity), VOS (volume overlap similarity), HMS (Hungarian matching similarity), FPSWGT (FPSES with four copies of WAT1 in the reference to increase contribution of water).
b
N (number of molecules selected from each scoring method).
c
MW (molecular weight, g/mol).
d
RB (number of rotatable bonds).