Table 7 Δ EF values for PPAR γ
From: Improving structural similarity based virtual screening using background knowledge
Query vs. DB | MCS | MCS ext | ||||
|---|---|---|---|---|---|---|
1% | 5% | 10% | 1% | 5% | 10% | |
ChBa vs DuD all | 82.9 ± 6.5 | 15.0 ± 1.3 | 7.0 ± 1.1 | 79.7 ± 6.5 | 15.0 ± 1.9 | 7.3 ± 0.8 |
ChBa vs DuD set | 73.8 ± 10.5 | 12.2 ± 3.4 | 5.2 ± 1.6 | 80.0 ± 6.5 | 14.4 ± 1.8 | 7.0 ± 0.9 |
lig vs DuD all | 10.3 ± 5.7 | 7.9 ± 3.3 | 4.1 ± 2.7 | 11.0 ± 6.1 | 8.2 ± 7.5 | 2.9 ± 2.8 |
lig vs DuD set | 8.2 ± 3.6 | 6.9 ± 2.8 | 3.0 ± 2.3 | 8.0 ± 6.1 | 7.0 ± 9.5 | 1.9 ± 2.6 |
ECFP | ECFP ext | |||||
1% | 5% | 10% | 1% | 5% | 10% | |
ChBa vs DuD all | 79.7 ± 9.3 | 13.8 ± 1.9 | 6.6 ± 0.6 | 78.1 ± 8.8 | 14.7 ± 1.6 | 7.0 ± 0.9 |
ChBa vs DuD set | 70.7 ± 11.5 | 12.9 ± 1.6 | 5.5 ± 1.9 | 78.5 ± 8.9 | 14.1 ± 2.3 | 6.7 ± 1.1 |
lig vs DuD all | 6.9 ± 3.3 | 7.4 ± 11.1 | 2.4 ± 2.6 | 10.0 ± 8.3 | 4.6 ± 1.1 | 1.2 ± 1.2 |
lig vs DuD set | 4.2 ± 2.1 | 6.1 ± 1.3 | 0.9 ± 1.1 | 3.9 ± 8.7 | 3.5 ± 1.9 | 0.9 ± 0.7 |