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Table 12 Mean Δ EF values and standard deviations for the ECFP and ECFP ext similarity methods (approach B2)

From: Improving structural similarity based virtual screening using background knowledge

  ECFP ECFP ext
DuD set 1% 5% 10% 1% 5% 10%
HMGR 8.7 ± 9.4 6.8 ± 8.5 4.2 ± 5.6 4.3 ± 9.5 6.5 ± 4.8 2.9 ± 2.6
ER 8.0 ± 4.0 7.4 ± 3.9 6.7 ± 4.6 6.8 ± 7.8 9.6 ± 2.5 4.4 ± 1.4
PPAR γ 1.3 ± 0.7 7.1 ± 11.2 1.0 ± 0.7 4.2 ± 11.0 3.6 ± 5.6 1.8 ± 2.8
P38 MAP 7.0 ± 5.9 5.9 ± 3.0 3.4 ± 2.0 4.0 ± 6.0 7.0 ± 3.6 3.0 ± 1.9
TK 9.8 ± 6.0 12.1 ± 8.9 10.9 ± 6.4 18.8 ± 7.3 11.8 ± 3.8 4.9 ± 2.0
FXa 7.4 ± 11.3 2.4 ± 2.0 1.7 ± 1.5 3.5 ± 11.2 4.5 ± 5.3 2.0 ± 2.7
ADA 6.3 ± 3.3 6.4 ± 4.5 8.9 ± 6.0 8.3 ± 7.1 9.3 ± 2.0 4.4 ± 1.1
DHFR 2.5 ± 2.0 1.8 ± 1.5 1.8 ± 1.5 5.7 ± 5.5 0.5 ± 0.8 0.0 ± 0.0
AChE 15.0 ± 11.2 5.2 ± 2.3 6.8 ± 3.8 12.2 ± 12.7 10.0 ± 5.4 4.6 ±2.9
COX-2 8.7 ± 10.6 3.4 ± 1.9 3.4 ± 2.5 6.8 ± 10.2 5.4 ± 4.9 2.0 ± 2.7
w/d/l   6 / 0 / 4 4 / 0 / 6 8 / 0 / 2
  1. Mean Δ EF and standard deviations for the ECFP and ECFP ext similarity methods at 1%, 5% and 10% of the database (receptor specific decoy set DuD set ). The extension fingerprint is calculated from 10% (20% for HMGR, TK and ADA) of the ligands (approach B2). Improvements of ECFP ext compared to ECFP are marked with bold print. w/d/l = wins/draws/losses.