Table 16 Mean Δ EF and standard deviation using the best α coefficients (approach B2)
From: Improving structural similarity based virtual screening using background knowledge
MCS ext | ECFP ext | |||||
|---|---|---|---|---|---|---|
DuD set | 1% | 5% | 10% | 1% | 5% | 10% |
HMGR | 6.1 ± 10.5 | 2.1 ± 0.9 | 0.8 ± 0.4 | 2.7 ± 6.8 | 4.3 ± 5.6 | 1.5 ± 2.5 |
ER | 8.1 ± 6.1 | 10.4 ± 2.9 | 4.6 ± 1.5 | 6.3 ± 5.4 | 10.0 ± 2.0 | 4.2 ± 1.3 |
PPAR γ | 4.6 ± 10.6 | 3.9 ± 5.5 | 1.7 ± 2.8 | 4.1 ± 10.7 | 3.5 ± 5.6 | 1.7 ± 2.5 |
P38 MAP | 5.4 ± 6.4 | 5.4 ± 3.4 | 1.4 ± 0.1 | 3.9 ± 5.7 | 6.7 ± 3.8 | 1.4 ± 0.1 |
TK | 17.4 ± 5.2 | 11.4 ± 4.8 | 4.7 ± 1.6 | 16.5 ± 8.4 | 11.4 ± 3.5 | 4.6 ± 2.1 |
FXa | 3.5 ± 11.2 | 5.7 ± 5.1 | 2.5 ± 2.6 | 3.5 ± 11.0 | 5.0 ± 5.2 | 2.2 ± 2.6 |
ADA | 9.7 ± 5.4 | 7.2 ± 2.6 | 2.4 ± 1.1 | 7.3 ± 7.2 | 6.9 ± 2.7 | 2.4 ± 1.0 |
DHFR | 3.0 ± 6.0 | 0.8 ± 1.6 | 0.0 ± 0.0 | 2.4 ± 1.2 | 0.4 ± 0.9 | 0.0 ± 0.0 |
ACHE | 10.1 ± 12.0 | 9.6 ± 5.8 | 4.5 ± 2.9 | 11.2 ± 12.2 | 9.4 ± 5.9 | 4.4 ± 2.8 |
COX-2 | 12.0 ± 10.3 | 10.8 ± 6.3 | 2.8 ± 2.8 | 6.7 ± 10.3 | 5.5 ± 4.9 | 2.2 ± 2.6 |
w/d/l | 9 / 1 / 0 | 9 / 0 / 1 | 9 / 1 / 0 | 8 / 0 / 2 | 4 / 0 / 6 | 8 / 0 / 2 |