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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.