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Table 6 Δ EF values for HMGR

From: Improving structural similarity based virtual screening using background knowledge

Query vs. DB MCS MCS ext
  1% 5% 10% 1% 5% 10%
stat vs DuD all 63.5 ± 14.1 10.1 ± 3.7 4.5 ± 2.3 16.7 ± 18.3 0.0 ± 0.0 0.0 ± 0.0
stat vs DuD set 61.2 ± 13.6 9.4 ± 4.4 3.1 ± 2.2 28.9 ± 26.1 1.7 ± 1.8 0.0 ± 0.0
 lig vs DuD all 14.1 ± 1.7 1.1 ± 0.3 0.0 ± 0.1 3.1 ± 0.7 0.3 ± 0.1 0.0 ± 0.0
 lig vs DuD set 0.0 ± 0.0 2.1 ± 0.5 0.0 ± 0.0 0.0 ± 0.0 1.7 ± 0.2 0.0 ± 0.0
  ECFP ECFP ext
  1% 5% 10% 1% 5% 10%
stat vs DuD all 50.0 ± 0.0 10.0 ± 0.0 5.0 ± 0.0 8.3 ± 20.4 1.7 ± 0.0 0.0 ± 0.0
stat vs DuD set 52.0 ± 0.0 10.1 ± 0.0 5.0 ± 0.0 20.2 ± 20.2 0.0 ± 0.0 0.0 ± 0.0
 lig vs DuD all 6.1 ± 1.2 1.4 ± 0.2 0.1 ± 0.1 5.9 ± 1.5 1.4 ± 0.3 0.0 ± 0.0
 lig vs DuD set 0.1 ± 0.1 0.9 ± 0.2 0.0 ± 0.0 0.0 ± 0.0 0.4 ± 0.1 0.0 ± 0.0
  1. Δ EF value for all four similarity methods for the hand-selection experiments with HMGR at 1%, 5% and 10% of the database. Improvements compared to the non-extended variant are marked in bold print. stat = statines.