Table 12 Mean Δ EF values and standard deviations for the ECFP and ECFP ext similarity methods (approach B2)
From: Improving structural similarity based virtual screening using background knowledge
ECFP | ECFP ext | |||||
|---|---|---|---|---|---|---|
DuD set | 1% | 5% | 10% | 1% | 5% | 10% |
HMGR | 8.7 ± 9.4 | 6.8 ± 8.5 | 4.2 ± 5.6 | 4.3 ± 9.5 | 6.5 ± 4.8 | 2.9 ± 2.6 |
ER | 8.0 ± 4.0 | 7.4 ± 3.9 | 6.7 ± 4.6 | 6.8 ± 7.8 | 9.6 ± 2.5 | 4.4 ± 1.4 |
PPAR γ | 1.3 ± 0.7 | 7.1 ± 11.2 | 1.0 ± 0.7 | 4.2 ± 11.0 | 3.6 ± 5.6 | 1.8 ± 2.8 |
P38 MAP | 7.0 ± 5.9 | 5.9 ± 3.0 | 3.4 ± 2.0 | 4.0 ± 6.0 | 7.0 ± 3.6 | 3.0 ± 1.9 |
TK | 9.8 ± 6.0 | 12.1 ± 8.9 | 10.9 ± 6.4 | 18.8 ± 7.3 | 11.8 ± 3.8 | 4.9 ± 2.0 |
FXa | 7.4 ± 11.3 | 2.4 ± 2.0 | 1.7 ± 1.5 | 3.5 ± 11.2 | 4.5 ± 5.3 | 2.0 ± 2.7 |
ADA | 6.3 ± 3.3 | 6.4 ± 4.5 | 8.9 ± 6.0 | 8.3 ± 7.1 | 9.3 ± 2.0 | 4.4 ± 1.1 |
DHFR | 2.5 ± 2.0 | 1.8 ± 1.5 | 1.8 ± 1.5 | 5.7 ± 5.5 | 0.5 ± 0.8 | 0.0 ± 0.0 |
AChE | 15.0 ± 11.2 | 5.2 ± 2.3 | 6.8 ± 3.8 | 12.2 ± 12.7 | 10.0 ± 5.4 | 4.6 ±2.9 |
COX-2 | 8.7 ± 10.6 | 3.4 ± 1.9 | 3.4 ± 2.5 | 6.8 ± 10.2 | 5.4 ± 4.9 | 2.0 ± 2.7 |
w/d/l | 6 / 0 / 4 | 4 / 0 / 6 | 8 / 0 / 2 | |||