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Table 17 Win/loss counts for ten random folds for extended similarites on DuD set ( α =0 . 3; approach B1)

From: Improving structural similarity based virtual screening using background knowledge

       ECFP ext      MCS ext
       1%      5%      10%      1%      5%      10%
  Win Loss Win Loss Win Loss Win Loss Win Loss Win Loss
HMGR 10 0 10 0 10 0 5 0 5 0 5 0
ER 8 2 10 0 9 1 10 0 10 0 10 0
PPAR γ 9 1 9 1 9 1 9 1 10 0 9 1
P38 MAP 9 1 10 0 10 0 10 0 10 0 9 1
TK 10 0 9 1 8 2 9 1 9 1 9 1
FXa 10 0 9 1 9 1 10 0 9 1 9 1
ADA 10 0 6 4 10 0 8 1 8 1 8 1
DHFR 8 2 10 0 10 0 10 0 10 0 10 0
ACHE 9 1 9 1 9 1 10 0 10 0 9 1
COX-2 6 4 7 3 8 2 7 3 9 1 9 1
Sum 89 11 89 11 92 8 88 6 90 4 87 7
  1. Win/loss counts for all ten random folds for extended similarites MCS ext and ECFP ext versus their base similarities MCS and ECFP for the receptor specific decoy sets DuD set at 1%, 5% and 10% of the database. The extension fingerprint is calculated from all ligands (approach B1).