Table 11 Mean Δ EF values and standard deviations for the MCS and MCS ext similarity methods (approach B2)
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 | 9.1 ± 2.5 | 6.5 ± 6.1 | 2.0 ± 2.8 |
ER | 13.6 ± 7.6 | 12.6 ± 4.1 | 5.3 ± 1.7 | 10.2 ± 6.5 | 10.6 ± 2.5 | 5.0 ± 1.0 |
PPAR γ | 4.6 ± 10.6 | 1.2 ± 5.4 | 1.7 ± 2.8 | 4.5 ± 11.0 | 3.8 ± 5.5 | 1.6 ± 2.9 |
P38 MAP | 9.6 ± 7.9 | 8.6 ± 3.7 | 3.3 ± 1.8 | 7.1 ± 6.8 | 7.3 ± 3.7 | 2.7 ± 2.0 |
TK | 20.1 ± 4.4 | 12.6 ± 2.1 | 5.1 ± 1.6 | 19.7 ± 5.3 | 14.0 ± 2.1 | 5.5 ± 1.5 |
FXa | 4.6 ± 11.2 | 7.6 ± 3.8 | 3.3 ± 1.8 | 3.5 ± 11.2 | 6.2 ± 4.7 | 2.5 ± 2.6 |
ADA | 10.1 ± 6.4 | 8.2 ± 3.0 | 4.3 ± 3.6 | 12.8 ± 6.4 | 8.8 ± 3.3 | 6.1 ± 4.6 |
DHFR | 10.9 ± 10.6 | 11.7 ± 2.9 | 4.7 ± 1.1 | 3.4 ± 7.0 | 2.4 ± 2.1 | 0.1 ± 0.1 |
AChE | 10.3 ± 12.5 | 11.3 ± 4.7 | 4.8 ± 2.5 | 10.1 ± 11.9 | 10.4 ± 5.1 | 4.4 ± 3.0 |
COX-2 | 12.3 ± 9.2 | 11.7 ± 2.2 | 5.3 ± 1.1 | 11.4 ± 10.3 | 10.5 ± 3.7 | 2.5 ± 2.5 |
w/d/l | 8 / 0 / 2 | 7 / 0 / 3 | 8 / 0 / 2 | |||