Table 6 Δ EF values for HMGR
From: Improving structural similarity based virtual screening using background knowledge
Query vs. DB | MCS | MCS ext | ||||
|---|---|---|---|---|---|---|
1% | 5% | 10% | 1% | 5% | 10% | |
stat vs DuD all | 63.5 ± 14.1 | 10.1 ± 3.7 | 4.5 ± 2.3 | 16.7 ± 18.3 | 0.0 ± 0.0 | 0.0 ± 0.0 |
stat vs DuD set | 61.2 ± 13.6 | 9.4 ± 4.4 | 3.1 ± 2.2 | 28.9 ± 26.1 | 1.7 ± 1.8 | 0.0 ± 0.0 |
lig vs DuD all | 14.1 ± 1.7 | 1.1 ± 0.3 | 0.0 ± 0.1 | 3.1 ± 0.7 | 0.3 ± 0.1 | 0.0 ± 0.0 |
lig vs DuD set | 0.0 ± 0.0 | 2.1 ± 0.5 | 0.0 ± 0.0 | 0.0 ± 0.0 | 1.7 ± 0.2 | 0.0 ± 0.0 |
ECFP | ECFP ext | |||||
1% | 5% | 10% | 1% | 5% | 10% | |
stat vs DuD all | 50.0 ± 0.0 | 10.0 ± 0.0 | 5.0 ± 0.0 | 8.3 ± 20.4 | 1.7 ± 0.0 | 0.0 ± 0.0 |
stat vs DuD set | 52.0 ± 0.0 | 10.1 ± 0.0 | 5.0 ± 0.0 | 20.2 ± 20.2 | 0.0 ± 0.0 | 0.0 ± 0.0 |
lig vs DuD all | 6.1 ± 1.2 | 1.4 ± 0.2 | 0.1 ± 0.1 | 5.9 ± 1.5 | 1.4 ± 0.3 | 0.0 ± 0.0 |
lig vs DuD set | 0.1 ± 0.1 | 0.9 ± 0.2 | 0.0 ± 0.0 | 0.0 ± 0.0 | 0.4 ± 0.1 | 0.0 ± 0.0 |