Table 21 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
MCS | MCS ext | |||||
|---|---|---|---|---|---|---|
CAC | 1% | 5% | 10% | 1% | 5% | 10% |
4 | 50.0 ± 23.1 | 5.8 ± 5.5 | 2.2 ± 2.6 | 40.0 ± 11.1 | 4.0 ± 3.2 | 0.0 ± 1.5 |
9 | 66.7 ± 14.3 | 13.3 ± 2.9 | 6.5 ± 1.4 | 59.3 ± 17.2 | 11.1 ± 5.0 | 5.6 ± 2.8 |
10 | 66.0 ± 16.5 | 13.2 ± 3.3 | 6.2 ± 1.6 | 53.3 ± 9.8 | 6.7 ± 1.5 | 2.7 ± 0.9 |
21 | 80.0 ± 8.2 | 15.4 ± 2.3 | 7.4 ± 1.4 | 80.0 ± 15.8 | 16.0 ± 2.6 | 8.0 ± 0.0 |
35 | 75.0 ± 9.6 | 14.2 ± 1.7 | 7.1 ± 0.8 | 72.2 ± 11.7 | 12.2 ± 4.8 | 1.1 ± 3.2 |
44 | 66.4 ± 25.8 | 9.3 ± 6.3 | 3.3 ± 3.2 | 30.1 ± 21.1 | 6.0 ± 3.5 | 3.0 ± 1.7 |
52 | 71.4 ± 9.8 | 13.0 ± 2.1 | 5.6 ± 0.9 | 70.0 ± 9.7 | 4.0 ± 0.8 | 0.0 ± 1.0 |
54 | 81.4 ± 10.7 | 15.4 ± 2.5 | 7.4 ± 1.5 | 70.0 ± 16.6 | 12.1 ± 0.0 | 0.0 ± 0.0 |
57 | 54.0 ± 23.2 | 9.2 ± 5.7 | 4.4 ± 2.8 | 60.0 ± 13.5 | 3.9 ± 6.9 | 4.9 ± 1.1 |
81 | 82.0 ± 7.9 | 15.4 ± 1.6 | 6.7 ± 0.9 | 80.0 ± 6.7 | 9.8 ± 1.5 | 2.0 ± 2.6 |
86 | 67.0 ± 18.3 | 10.2 ± 5.4 | 4.0 ± 3.0 | 50.0 ± 17.9 | 4.0 ± 0.7 | 5.1 ± 1.4 |
98 | 80.0 ± 10.0 | 14.7 ± 2.4 | 6.7 ± 1.5 | 70.0 ± 14.6 | 6.1 ± 4.9 | 3.0 ± 1.8 |
105 | 72.5 ± 14.9 | 13.3 ± 4.3 | 6.6 ± 2.1 | 88.7 ± 10.1 | 10.0 ± 2.5 | 2.9 ± 2.6 |
113 | 71.1 ± 7.8 | 12.9 ± 1.1 | 5.9 ± 0.6 | 70.1 ± 6.9 | 8.4 ± 3.1 | 1.0 ± 1.4 |
121 | 74.0 ± 5.2 | 14.8 ± 1.0 | 7.2 ± 0.6 | 69.9 ± 4.9 | 13.9 ± 1.2 | 6.9 ± 1.4 |
129 | 65.0 ± 10.0 | 10.5 ± 1.0 | 4.8 ± 1.3 | 50.0 ± 9.9 | 2.0 ± 0.4 | 0.9 ± 1.6 |
152 | 80.0 ± 12.2 | 16.0 ± 2.4 | 8.0 ± 1.2 | 76.5 ± 17.6 | 16.0 ± 0.6 | 8.0 ± 2.6 |
181 | 66.0 ± 5.5 | 9.6 ± 2.6 | 2.8 ± 0.8 | 60.0 ± 7.6 | 4.0 ± 4.7 | 0.8 ± 1.6 |
186 | 80.0 ± 7.1 | 14.0 ± 2.8 | 6.0 ± 1.6 | 20.0 ± 15.6 | 2.0 ± 3.9 | 0.0 ± 1.8 |
195 | 77.8 ± 11.1 | 14.7 ± 2.5 | 5.8 ± 0.9 | 62.9 ± 4.5 | 9.6 ± 3.6 | 4.8 ± 2.6 |
211 | 50.0 ± 0.0 | 10.0 ± 0.0 | 5.0 ± 0.0 | 50.0 ± 18.0 | 0.0 ± 3.7 | 0.0 ± 1.6 |
213 | 77.8 ± 13.6 | 15.1 ± 2.4 | 7.1 ± 1.5 | 74.1 ± 6.3 | 13.3 ± 0.8 | 6.7 ± 2.6 |
230 | 64.0 ± 19.5 | 8.4 ± 6.1 | 3.4 ± 2.9 | 90.0 ± 20.1 | 14.0 ± 1.6 | 0.9 ± 1.4 |
234 | 52.0 ± 16.4 | 10.4 ± 3.3 | 5.2 ± 1.6 | 40.0 ± 15.5 | 6.2 ± 2.7 | 1.0s ± 1.6 |
238 | 66.0 ± 15.2 | 10.4 ± 4.3 | 4.8 ± 2.0 | 70.0 ± 12.0 | 14.0 ± 4.9 | 3.1 ± 1.8 |
w/d/l | 19 / 2 / 4 | 21 / 1 / 3 | 21 / 1 / 3 | |||