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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
  1. Mean Δ EF and standard deviation for the MCS and MCS ext similarity methods at 1%, 5% and 10% of the database (ZINC subset). The extension fingerprint is calculated from 10% of the ligands (approach B2). Improvements of MCS ext compared to MCS are marked in bold print. CAC = ChEMBL activity class. w/d/l = wins/draws/losses.