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Table 14 Best α coefficients for the MCS ext and ECFP ext similarity methods (approach B2)

From: Improving structural similarity based virtual screening using background knowledge

DuD set ECFP ext MCS ext
  1% 5% 10% 1% 5% 10%
HMGR 0.2 0.5 0.9 0.3 0.7 0.8
ER 0.1 0.3 0.2 0.6 0.6 0.5
PPAR γ 0.1 0.4 0.0 0.0 0.4 0.0
P38 MAP 0.3 0.5 1.0 0.7 0.8 1.0
TK 0.0 0.1 0.3 0.3 1.0 0.2
Fxa 0.0 0.3 0.2 0.2 0.7 0.6
ADA 0.3 1.0 1.0 0.3 1.0 1.0
DHFR 0.1 0.3 0.5 0.4 1.0 0.6
AchE 0.2 0.3 0.1 0.2 0.3 0.4
COX-2 0.1 0.2 0.2 0.1 1.0 0.6
  1. The best α coefficients for the MCS ext and ECFP ext similarity methods. α has been increased from 0.0 to 1.0 in steps of 0.1. The coefficient giving the best Δ EF value is reported. If two values are identical the smaller α is reported.