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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
  1. Mean Δ EF and standard deviation for the ECFP and ECFP 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.