Table 8 Mean Δ EF and standard deviation for the MCS and MCS ext similarity methods (approach B1)
From: Improving structural similarity based virtual screening using background knowledge
DuD set | MCS | MCS ext | ||||
|---|---|---|---|---|---|---|
1% | 5% | 10% | 1% | 5% | 10% | |
HMGR | 8.5 ± 4.5 | 7.0 ± 6.8 | 2.8 ± 3.6 | 4.6 ± 9.8 | 2.0 ± 1.0 | 0.5 ± 0.3 |
ER | 13.6 ± 7.6 | 12.6 ± 4.1 | 5.3 ± 1.7 | 13.1 ± 7.0 | 11.4 ± 2.8 | 3.7 ± 0.9 |
PPAR γ | 4.6 ± 10.6 | 1.2 ± 5.4 | 1.7 ± 2.8 | 4.6 ± 11.0 | 3.8 ± 5.5 | 1.5 ± 2.9 |
P38 MAP | 9.6 ± 7.9 | 8.6 ± 3.7 | 3.3 ± 1.8 | 3.8 ± 5.4 | 4.8 ± 4.2 | 2.4 ± 2.1 |
TK | 20.1 ± 4.4 | 12.6 ± 2.1 | 5.1 ± 1.6 | 18.3 ± 5.3 | 12.3 ± 2.7 | 4.0 ± 1.3 |
FXa | 4.6 ± 11.2 | 7.6 ± 3.8 | 3.3 ± 1.8 | 3.5 ± 11.0 | 6.4 ± 4.6 | 2.5 ± 2.5 |
ADA | 10.1 ± 6.4 | 8.2 ± 3.0 | 4.3 ± 3.6 | 9.2 ± 4.8 | 7.7 ± 2.0 | 2.3 ± 0.8 |
DHFR | 10.9 ± 10.6 | 11.7 ± 2.9 | 4.7 ± 1.1 | 3.1 ± 5.0 | 0.3 ± 0.3 | 0.0 ± 0.0 |
AChE | 10.3 ± 12.5 | 11.3 ± 4.7 | 4.8 ± 2.5 | 10.0 ± 11.8 | 9.5 ± 5.8 | 4.4 ± 3.0 |
COX-2 | 12.3 ± 9.2 | 11.7 ± 2.2 | 5.3 ± 1.1 | 10.7 ± 10.3 | 10.1 ± 3.8 | 2.2 ± 2.6 |
w/d/l | 10 / 0 / 0 | 9 / 0 / 1 | 10 / 0 / 0 | |||