Table 3 awROC Enrichments at 1.0%.
From: Optimal assignment methods for ligand-based virtual screening
target | DOCK | FieldScreen | MACCS | OAK | OAKFLEX | 2SHA | OAAP |
|---|---|---|---|---|---|---|---|
ace | 13.5 ± 4.1 | 12.6 | 36.8 ± 4.9 | 47.3 ± 4.8 | 52.5 ± 4.8 | 42.0 ± 4.9 | 20.5 ± 4.3 |
ache | 0.0 ± 0.0 | 20.4 | 9.8 ± 2.4 | 13.0 ± 2.5 | 14.2 ± 2.6 | 15.2 ± 2.8 | 11.8 ± 2.4 |
cdk2 | 9.5 ± 2.7 | 3.8 | 4.9 ± 1.0 | 6.5 ± 1.5 | 4.9 ± 1.5 | 11.1 ± 2.4 | 15.7 ± 2.8 |
cox2 | 5.3 ± 1.4 | 29.5 | 10.7 ± 1.7 | 17.2 ± 2.0 | 24.0 ± 2.4 | 33.7 ± 2.9 | 46.1 ± 3.1 |
egfr | 7.7 ± 1.6 | 29.5 | 20.4 ± 1.6 | 40.3 ± 3.1 | 26.2 ± 1.8 | 56.2 ± 2.5 | 28.3 ± 2.0 |
fxa | 13.5 ± 3.6 | 2.8 | 15.7 ± 3.9 | 10.5 ± 3.3 | 5.2 ± 2.4 | 5.2 ± 2.4 | 10.5 ± 3.3 |
hivrt | 2.2 ± 0.9 | 11.7 | 10.7 ± 3.7 | 10.7 ± 2.8 | 10.7 ± 2.8 | 10.7 ± 2.8 | 19.6 ± 4.0 |
inha | 0.0 ± 0.0 | 31.2 | 31.0 ± 4.0 | 25.2 ± 3.6 | 22.9 ± 3.6 | 42.3 ± 4.2 | 31.8 ± 3.7 |
p38 | 0.0 ± 0.0 | 1.8 | 0.5 ± 0.2 | 14.1 ± 3.2 | 11.8 ± 2.5 | 16.3 ± 3.2 | 5.6 ± 2.2 |
pde5 | 6.7 ± 3.1 | 4.5 | 2.3 ± 1.7 | 4.5 ± 2.0 | 4.5 ± 2.0 | 2.3 ± 1.2 | 0.0 ± 0.0 |
pdgfrb | 0.0 ± 0.0 | 13.6 | 23.2 ± 3.5 | 23.9 ± 3.4 | 22.9 ± 3.4 | 22.3 ± 3.4 | 31.4 ± 3.4 |
src | 4.7 ± 2.1 | 7.0 | 0.0 ± 0.0 | 3.8 ± 0.5 | 5.4 ± 0.6 | 9.7 ± 2.2 | 2.8 ± 0.5 |
vegfr2 | 3.2 ± 1.5 | 8.1 | 9.4 ± 2.2 | 3.1 ± 0.8 | 6.3 ± 1.7 | 9.4 ± 3.1 | 9.4 ± 2.2 |
avg. rank | 5.54 | 4.00 | 4.73 | 3.65 | 4.04 | 2.73 | 3.23 |