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Table 7 Δ EF values for PPAR γ

From: Improving structural similarity based virtual screening using background knowledge

Query vs. DB MCS MCS ext
  1% 5% 10% 1% 5% 10%
ChBa vs DuD all 82.9 ± 6.5 15.0 ± 1.3 7.0 ± 1.1 79.7 ± 6.5 15.0 ± 1.9 7.3 ± 0.8
ChBa vs DuD set 73.8 ± 10.5 12.2 ± 3.4 5.2 ± 1.6 80.0 ± 6.5 14.4 ± 1.8 7.0 ± 0.9
 lig vs DuD all 10.3 ± 5.7 7.9 ± 3.3 4.1 ± 2.7 11.0 ± 6.1 8.2 ± 7.5 2.9 ± 2.8
 lig vs DuD set 8.2 ± 3.6 6.9 ± 2.8 3.0 ± 2.3 8.0 ± 6.1 7.0 ± 9.5 1.9 ± 2.6
  ECFP ECFP ext
  1% 5% 10% 1% 5% 10%
ChBa vs DuD all 79.7 ± 9.3 13.8 ± 1.9 6.6 ± 0.6 78.1 ± 8.8 14.7 ± 1.6 7.0 ± 0.9
ChBa vs DuD set 70.7 ± 11.5 12.9 ± 1.6 5.5 ± 1.9 78.5 ± 8.9 14.1 ± 2.3 6.7 ± 1.1
 lig vs DuD all 6.9 ± 3.3 7.4 ± 11.1 2.4 ± 2.6 10.0 ± 8.3 4.6 ± 1.1 1.2 ± 1.2
 lig vs DuD set 4.2 ± 2.1 6.1 ± 1.3 0.9 ± 1.1 3.9 ± 8.7 3.5 ± 1.9 0.9 ± 0.7
  1. Δ EF value for all four similarity methods for the hand-selection experiments with PPAR γ at 1%, 5% and 10% of the database. Improvements compared to the non-extended variant are marked in bold print. ChBa = ChemBank ligands.