Table 2 awROC Enrichments at 0.5%.
From: Optimal assignment methods for ligand-based virtual screening
target | DOCK | FieldScreen | MACCS | OAK | OAKFLEX | 2SHA | OAAP |
|---|---|---|---|---|---|---|---|
ace | 17.0 ± 6.2 | 14.7 | 55.7 ± 8.5 | 94.5 ± 8.7 | 94.5 ± 9.6 | 73.5 ± 8.6 | 30.5 ± 8.4 |
ache | 0.0 ± 0.0 | 16.7 | 19.1 ± 4.6 | 24.5 ± 4.8 | 24.9 ± 4.8 | 24.8 ± 4.9 | 23.1 ± 4.7 |
cdk2 | 4.0 ± 6.1 | 7.5 | 9.4 ± 1.8 | 9.4 ± 1.8 | 9.4 ± 1.8 | 9.4 ± 3.7 | 24.1 ± 4.7 |
cox2 | 1.9 ± 0.6 | 48.8 | 17.0 ± 3.0 | 25.7 ± 3.6 | 42.5 ± 4.5 | 38.3 ± 6.4 | 68.4 ± 5.5 |
egfr | 7.6 ± 2.2 | 52.4 | 40.3 ± 3.2 | 56.6 ± 3.9 | 47.4 ± 3.6 | 103.6 ± 6.9 | 53.1 ± 4.3 |
fxa | 15.1 ± 6.8 | 0.0 | 30.0 ± 7.4 | 20.0 ± 6.3 | 10.0 ± 4.6 | 10.0 ± 4.6 | 20.0 ± 6.3 |
hivrt | 4.4 ± 1.8 | 40.0 | 22.0 ± 5.5 | 20.1 ± 5.6 | 20.1 ± 5.6 | 20.1 ± 5.6 | 34.8 ± 8.0 |
inha | 0.0 ± 0.0 | 56.7 | 49.9 ± 7.7 | 31.8 ± 8.7 | 43.9 ± 8.4 | 57.9 ± 13.5 | 60.7 ± 7.4 |
p38 | 0.0 ± 0.0 | 3.7 | 1.0 ± 0.4 | 22.2 ± 5.9 | 18.8 ± 5.0 | 28.2 ± 6.3 | 10.7 ± 4.3 |
pde5 | 4.4 ± 4.3 | 6.8 | 4.3 ± 3.3 | 8.6 ± 4.0 | 8.6 ± 4.0 | 4.3 ± 2.3 | 0.0 ± 0.0 |
pdgfrb | 0.0 ± 0.0 | 27.3 | 42.0 ± 7.4 | 47.0 ± 6.7 | 44.4 ± 6.7 | 43.9 ± 6.7 | 57.7 ± 6.8 |
src | 0.0 ± 0.0 | 13.7 | 0.0 ± 0.0 | 5.7 ± 1.2 | 9.2 ± 1.2 | 4.3 ± 1.6 | 4.7 ± 1.0 |
vegfr2 | 6.2 ± 3.0 | 12.9 | 18.7 ± 4.5 | 6.3 ± 1.6 | 12.5 ± 3.4 | 12.5 ± 3.4 | 12.5 ± 4.1 |
avg. rank | 6.27 | 4.08 | 4.35 | 3.23 | 3.27 | 3.54 | 3.12 |