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Table 1 Breakdown of the DUD dataset.

From: Application of 3D Zernike descriptors to shape-based ligand similarity searching

Target

PDB

Actives

Decoys

Decoys per active

angiotensin-converting enzyme (ace)

1o86

46

1796

39.04

acetylcholinesterase (ache)

1eve

100

3859

38.59

cyclin-dependent kinase 2(cdk2)

1ckp

47

2070

44.04

cyclooxygenase-2(cox2)

1cx2

212

12606

59.46

epidermal growth factor receptor(egfr)

1m17

365

15560

42.63

factor Xa(fxa)

1f0r

64

2092

32.69

HIV reverse transcriptase(hivrt)

1rt1

34

1494

43.94

enoyl ACP reductase(inha)

1p44

57

2707

47.49

P38 mitogen activated protein(p38)

1kv2

137

6779

49.48

phosphodiesterase(pde5)

1xp0

26

1698

65.31

platelet derived growth factor receptor kinase(pdgfrb)

1t46

124

5603

45.19

tyrosine kinase SRC(src)

2src

98

5679

57.95

vascular endothelial growth factor receptor(vegfr2)

1fgi

48

2712

56.5