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Table 19 Win/loss counts for all random folds for extended similarites on DuD set ( α (0.0, 0.1); 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 102 8 110 0 110 0 48 7 51 4 55 0
ER 70 40 98 12 99 11 97 13 109 1 103 7
PPAR γ 93 17 78 32 86 24 94 16 90 20 77 33
P38 MAP 102 8 104 6 104 6 103 7 105 5 100 10
TK 96 14 99 11 92 18 96 14 97 13 99 11
FXa 101 9 100 10 94 16 104 6 100 10 100 10
ADA 91 19 89 21 109 1 81 18 96 3 84 15
DHFR 74 36 110 0 110 0 104 6 110 0 110 0
ACHE 93 17 100 10 101 9 96 14 105 5 101 9
COX-2 57 53 60 50 90 20 78 32 86 24 100 10
Sum 879 221 948 152 995 105 901 133 949 85 929 105
  1. Win/loss counts for all 110 random folds (10 repetitions * 11 αs) 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).