Table 2 Dataset statistics and properties

AIDS

2000

2

15.69

16.20

+

+

+ (4)

–

(Riesen and Bunke 2008)

BZR

405

2

35.75

38.36

+

–

+ (3)

–

(Sutherland et al. 2003)

COX2

467

2

41.22

43.45

+

–

+ (3)

–

(Sutherland et al. 2003)

DHFR

467

2

42.43

44.54

+

–

+ (3)

–

(Sutherland et al. 2003)

DD

1178

2

284.32

715.66

+

–

–

–

(Dobson and Doig 2003; Shervashidze et al. 2011)

ENZYMES

600

6

32.63

62.14

+

–

+ (18)

–

(Borgwardt et al. 2005; Schomburg et al. 2004)

FRANKENSTEIN

4337

2

16.90

17.88

–

–

+ (780)

–

(Orsini et al. 2015)

IMDB-BINARY

1000

2

19.77

96.53

–

–

–

–

(Yanardag and Vishwanathan 2015a)

IMDB-MULTI

1500

3

13.00

65.94

–

–

–

–

(Yanardag and Vishwanathan 2015a)

Mutagenicity

4337

2

30.32

30.77

+

+

–

–

(Riesen and Bunke 2008; Kazius et al. 2005)

MSRC-9

221

8

40.58

97.94

+

–

–

–

(Neumann et al. 2016)

MSRC-21

563

20

77.52

198.32

+

–

–

–

(Neumann et al. 2016)

MSRC-21C

209

20

40.28

96.60

+

–

–

–

(Neumann et al. 2016)

MUTAG

188

2

17.93

19.79

+

+

–

–

(Debnath et al. 1991; Kriege and Mutzel 2012)

NCI1

4110

2

29.87

32.30

+

–

–

–

(Shervashidze et al. 2011)

NCI109

4127

2

29.68

32.13

+

–

–

–

(Shervashidze et al. 2011)

PTC-FM

349

2

14.11

14.48

+

+

–

–

(Helma et al. 2001; Kriege and Mutzel 2012)

PTC-FR

351

2

14.56

15.00

+

+

–

–

(Helma et al. 2001; Kriege and Mutzel 2012)

PTC-MM

336

2

13.97

14.32

+

+

–

–

(Helma et al. 2001; Kriege and Mutzel 2012)

PTC-MR

344

2

14.29

14.69

+

+

–

–

(Helma et al. 2001; Kriege and Mutzel 2012)

PROTEINS

1113

2

39.06

72.82

+

–

+ (1)

–

(Borgwardt et al. 2005; Dobson and Doig 2003)

REDDIT-BINARY

2000

2

429.63

497.75

–

–

–

–

(Yanardag and Vishwanathan 2015b)

SYNTHETICnew

300

2

100.00

196.25

–

–

+ (1)

–

(Feragen et al. 2013)

Synthie

400

4

95.00

173.92

–

–

+ (15)

–

(Morris et al. 2016)

Tox21-AR

9362

2

18.39

18.84

+

+

–

–

(Tox21 Data Challenge 2014)

Tox21-MMP

7320

2

17.49

17.83

+

+

–

–

(Tox21 Data Challenge 2014)

Tox21-AHR

8169

2

18.09

18.50

+

+

–

–

(Tox21 Data Challenge 2014)