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Table 13 Mean Δ EF and standard deviation for the bind_fp similarity method (approach B2)

From: Improving structural similarity based virtual screening using background knowledge

  Bind_fp
DuD set 1% 5% 10%
HMGR 36.5 ± 2.0 20.2 ± 3.2 10.0 ± 2.2
ER 36.8 ± 11.2 20.2 ± 6.0 10.0 ± 3.9
PPAR γ 34.3 ± 5.4 19.6 ± 4.1 6.8 ± 2.3
P38 MAP 20.0 ± 0.0 17.3 ± 6.8 8.6 ± 1.4
TK 36.6 ± 13.7 20.2 ± 12.0 10.1 ± 4.2 ∙
FXa 9.9 ± 7.6 8.5 ± 0.0 4.2 ± 0.8
ADA 36.7 ± 8.5 20.1 ± 0.0 10.0 ± 0.9
DHFR 36.5 ± 16.8 20.0 ± 7.9 10.0 ± 1.0
AChE 36.4 ± 6.9 20.1 ± 9.2 10.0 ± 3.2
COX-2 35.7 ± 7.5 19.8 ± 6.2 9.9 ± 1.0
  1. Mean Δ EF and standard deviation for the bind_fp similarity method at 1%, 5% and 10% of the database (receptor specific decoy set DuD set ). The extension fingerprint is calculated from 10% (20% for HMGR, TK and ADA) of the ligands (approach B2). Cases where bind_fp is better than ECFP or MCS are marked with a ∙ or °, respectively.
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Journal of Cheminformatics

ISSN: 1758-2946

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