Table 22 Mean Δ EF and standard deviation for the experiments on the ChEMBL activity classes (approach B2)
From: Improving structural similarity based virtual screening using background knowledge
ECFP | ECFP ext | |||||
|---|---|---|---|---|---|---|
CAC | 1% | 5% | 10% | 1% | 5% | 10% |
4 | 46.0 ± 17.1 | 6.2 ± 3.7 | 1.6 ± 1.3 | 30.0 ± 9.9 | 4.0 ± 4.9 | 0.0 ± 0.0 |
9 | 65.4 ± 13.0 | 12.1 ± 2.5 | 5.3 ± 1.6 | 59.3 ± 9.7 | 11.1 ± 4.7 | 5.2 ± 3.2 |
10 | 66.0 ± 11.7 | 11.0 ± 3.3 | 4.9 ± 1.5 | 46.7 ± 10.3 | 6.1 ± 3.9 | 1.9 ± 1.3 |
21 | 66.0 ± 17.8 | 12.2 ± 3.7 | 5.8 ± 1.8 | 49.9 ± 17.8 | 8.0 ± 2.5 | 3.0 ± 0.0 |
35 | 44.4 ± 25.1 | 6.7 ± 6.3 | 2.8 ± 2.7 | 66.7 ± 11.6 | 5.6 ± 2.3 | 0.0 ± 1.3 |
44 | 70.0 ± 12.5 | 12.8 ± 3.3 | 5.7 ± 1.7 | 39.4 ± 14.3 | 8.0 ± 2.5 | 4.1 ± 1.8 |
52 | 71.0 ± 11.0 | 11.0 ± 2.4 | 4.4 ± 1.1 | 39.6 ± 16.5 | 0.0 ± 3.3 | 0.0 ± 0.8 |
54 | 74.0 ± 11.7 | 12.4 ± 4.1 | 5.3 ± 1.9 | 60.0 ± 10.5 | 7.6 ± 1.6 | 1.9 ± 1.5 |
57 | 59.0 ± 17.3 | 10.0 ± 3.9 | 3.9 ± 2.1 | 50.0 ± 12.5 | 2.0 ± 0.9 | 0.8 ± 2.2 |
81 | 77.0 ± 6.7 | 14.2 ± 1.5 | 6.5 ± 1.0 | 80.0 ± 11.0 | 12.0 ± 2.6 | 3.6 ± 1.5 |
86 | 55.0 ± 17.2 | 7.4 ± 4.4 | 2.6 ± 2.0 | 70.0 ± 11.7 | 6.0 ± 4.8 | 1.0 ± 1.8 |
98 | 60.0 ± 22.1 | 11.2 ± 4.3 | 5.5 ± 2.3 | 40.0 ± 25.8 | 6.0 ± 3.3 | 3.0 ± 1.0 |
105 | 58.0 ± 24.9 | 10.8 ± 4.6 | 5.2 ± 2.2 | 60.0 ± 9.8 | 10.0 ± 2.4 | 4.0 ±s 0.0 |
113 | 64.0 ± 10.8 | 10.0 ± 3.4 | 4.2 ± 1.8 | 50.0 ± 7.9 | 2.1 ± 2.6 | 0.9 ± 2.6 |
121 | 74.0 ± 5.2 | 14.6 ± 1.0 | 6.5 ± 0.8 | 70.0 ± 10.7 | 14.0 ± 2.4 | 6.8 ± 1.6 |
129 | 69.0 ± 9.9 | 12.4 ± 1.6 | 5.5 ± 1.5 | 49.8 ± 23.2 | 6.0 ± 4.3 | 0.8 ± 1.3 |
152 | 74.0 ± 12.6 | 14.6 ± 2.5 | 6.9 ± 1.5 | 90.0 ± 13.3 | 14.2 ± 0.7 | 4.2 ± 1.7 |
181 | 61.0 ± 12.9 | 10.6 ± 3.0 | 4.7 ± 1.6 | 39.8 ± 24.9 | 7.8 ± 4.9 | 3.0 ± 1.9 |
186 | 60.0 ± 14.9 | 7.4 ± 4.6 | 2.6 ± 1.7 | 20.1 ± 13.6 | 2.0 ± 2.5 | 0.0 ± 2.1 |
195 | 69.1 ± 14.5 | 12.3 ± 2.7 | 5.7 ± 1.4 | 59.3 ± 19.5 | 11.1 ± 3.3 | 4.8 ± 1.8 |
211 | 42.0 ± 9.2 | 7.8 ± 2.9 | 3.1 ± 1.4 | 19.8 ± 12.6 | 0.0 ± 1.2 | 0.0 ± 2.6 |
213 | 61.7 ± 13.7 | 9.4 ± 2.2 | 3.7 ± 1.1 | 55.6 ± 20.2 | 10.4 ± 0.4 | 5.2 ± 1.4 |
230 | 60.0 ± 18.3 | 10.2 ± 3.6 | 3.3 ± 1.3 | 90.0 ± 17.8 | 11.9 ± 3.6 | 2.0 ± 1.4 |
234 | 57.0 ± 17.0 | 8.4 ± 3.9 | 3.2 ± 1.7 | 41.2 ± 14.9 | 2.0 ± 4.7 | 1.1 ± 1.6 |
238 | 64.0 ± 17.8 | 11.8 ± 3.9 | 5.0 ± 1.9 | 80.0 ± 14.5 | 16.3 ± 1.6 | 7.0 ± 1.8 |
w/d/l | 18 / 0 / 7 | 22 / 0 / 3 | 22 / 0 / 3 | |||