From: Improving structural similarity based virtual screening using background knowledge
MCS ext | ECFP ext | |||||
---|---|---|---|---|---|---|
DuD set | 1% | 5% | 10% | 1% | 5% | 10% |
HMGR | 5.8 ± 10.0 | 1.7 ± 0.7 | 0.6 ± 0.3 | 0.6 ± 1.9 | 2.6 ± 3.2 | 0.6 ± 0.1 |
ER | 12.1 ± 6.0 | 9.3 ± 3.5 | 3.2 ± 1.1 | 6.0 ± 5.3 | 8.5 ± 2.1 | 3.1 ± 1.2 |
PPAR γ | 4.5 ± 10.6 | 3.8 ± 5.5 | 1.5 ± 2.9 | 4.1 ± 10.7 | 3.6 ± 5.6 | 1.7 ± 2.5 |
P38 MAP | 2.8 ± 6.9 | 4.8 ± 4.2 | 2.4 ± 2.1 | 2.7 ± 6.0 | 4.8 ± 4.2 | 2.4 ± 2.1 |
TK | 18.3 ± 5.3 | 11.1 ± 3.8 | 3.7 ± 1.7 | 16.5 ± 8.4 | 11.1 ± 3.8 | 4.2 ± 1.9 |
FXa | 3.5 ± 11.0 | 4.3 ± 5.4 | 2.0 ± 2.7 | 3.5 ± 11.0 | 4.2 ± 5.4 | 2.0 ± 2.7 |
ADA | 9.2 ± 4.6 | 5.2 ± 0.0 | 2.2 ± 0.8 | 7.8 ± 7.5 | 5.2 ± 0.0 | 2.2 ± 0.7 |
DHFR | 2.7 ± 5.1 | 0.0 ± 0.0 | 0.0 ± 0.0 | 1.9 ± 0.9 | 0.0 ± 0.0 | 0.0 ± 0.0 |
ACHE | 10.0 ± 11.8 | 9.0 ± 6.0 | 4.3 ± 2.8 | 11.0 ± 12.0 | 9.0 ± 6.1 | 4.0 ± 2.8 |
COX-2 | 9.9 ± 9.8 | 9.8 ± 3.7 | 2.1 ± 2.6 | 6.7 ± 10.2 | 5.3 ± 5.0 | 2.1 ± 2.6 |
w/d/l | 10 / 0 / 0 | 9 / 0 / 1 | 10 / 0 / 0 | 8 / 0 / 2 | 6 / 0 / 4 | 8 / 0 / 2 |