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Table 10 Mean Δ EF and standard deviation for the bind_fp similarity method (approach B1)

From: Improving structural similarity based virtual screening using background knowledge

DuD set Bind_fp
  1% 5% 10%
HMGA 6.7 ± 1.5 ° 1.1 ± 0.0 ° 0.6 ± 0.0 °
ER 62.3 ± 15.2 8.7 ± 4.1° 2.7 ± 1.6 °
PPAR γ 13.2 ± 30.1 2.4 ± 6.1 1.2 ± 3.0°
P38 MAP 24.2 ± 22.2 4.8 ± 4.3° 2.4 ± 2.1 °
TK 42.8 ± 24.3 0.9 ± 1.5 ° 0.0 ± 0.0 °
Fxa 21.2 ± 26.9 3.8 ± 5.5° 1.8 ± 2.7°
ADA 26.1 ± 0.0 1.7 ± 0.0 ° 0.5 ± 0.1 °
DHFR 0.0 ± 0.0 ° 0.0 ± 0.0 ° 0.0 ± 0.0 °
AchE 47.4 ± 34.8 7.7 ± 6.0° 3.8 ± 3.0 °
COX-2 71.6 ± 22.6 10.2 ± 6.3° 2.2 ± 2.6 °
  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 all ligands (approach B1). Cases where bind_fp is better than ECFP or MCS are marked with a or °, respectively.