Table 9 Mean Δ EF and standard deviation for the ECFP and ECFP ext similarity methods (approach B1)
From: Improving structural similarity based virtual screening using background knowledge
DuD set | ECFP | ECFP ext | ||||
|---|---|---|---|---|---|---|
1% | 5% | 10% | 1% | 5% | 10% | |
HMGR | 8.7 ± 9.4 | 6.8 ± 8.5 | 4.2 ± 5.6 | 0.0 ± 0.0 | 2.8 ± 2.2 | 0.9 ± 0.5 |
ER | 8.0 ± 4.0 | 7.4 ± 3.9 | 6.7 ± 4.6 | 6.3 ± 4.8 | 9.2 ± 1.6 | 3.3 ± 1.2 |
PPAR γ | 1.3 ± 0.7 | 7.1 ± 11.2 | 1.0 ± 0.7 | 4.2 ± 11.1 | 3.6 ± 5.7 | 1.8 ± 2.8 |
P38 MAP | 7.0 ± 5.9 | 5.9 ± 3.0 | 3.4 ± 2.0 | 2.8 ± 5.7 | 5.0 ± 4.1 | 2.4 ± 2.1 |
TK | 9.8 ± 6.0 | 12.1 ± 8.9 | 10.9 ± 6.4 | 16.5 ± 8.4 | 11.4 ± 3.6 | 4.3 ± 2.0 |
FXa | 7.4 ± 11.3 | 2.4 ± 2.0 | 1.7 ± 1.5 | 3.5 ± 11.0 | 4.3 ± 5.3 | 2.0 ± 2.7 |
ADA | 6.3 ± 3.3 | 6.4 ± 4.5 | 8.9 ± 6.0 | 8.3 ± 7.1 | 7.7 ± 2.0 | 2.4 ± 1.0 |
DHFR | 2.5 ± 2.0 | 1.8 ± 1.5 | 1.8 ± 1.5 | 1.9 ± 0.9 | 0.1 ± 0.1 | 0.0 ± 0.0 |
AChE | 15.0 ± 11.2 | 5.2 ± 2.3 | 6.8 ± 3.8 | 11.0 ± 12.0 | 9.4 ± 5.6 | 4.0 ± 2.8 |
COX-2 | 8.7 ± 10.6 | 3.4 ± 1.9 | 3.4 ± 2.5 | 6.7 ± 10.0 | 5.5 ± 5.0 | 2.1 ± 2.6 |
w/d/l | 7 / 0 / 3 | 5 / 0 / 5 | 8 / 0 / 2 | |||