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Table 3 Number of instances in "active" and "inactive" classes by sampling groups of equal size (group size = N)

From: Prediction of activity and selectivity profiles of human Carbonic Anhydrase inhibitors using machine learning classification models

N

hCA II

hCA IX

hCA XII

Max Active (nM)

Min Inactive (nM)

Closest ratio

Max Active (nM)

Min Inactive (nM)

Closest ratio

Max Active (nM)

Min Inactive (nM)

Closest ratio

150

0.83

10,000

12,048.19

2.8

1213

433.21

1.8

397

220.56

200

1

4550

4550.00

3.429

710

207.06

2.7

200

74.07

250

1.4

2675

1910.71

4.5

464

103.11

3.4

96.7

28.44

300

1.7

1290

758.82

5.2

360

69.23

3.94

82.3

20.89

350

2

860

430.00

6

282

47.00

4.7

73.5

15.64

400

2.1

711

338.57

6.6

248

37.58

5.4

62.1

11.50

450

2.6

626

240.77

7.3

220

30.14

5.9

53.1

9.00

500

3

550

183.33

7.9

190.5

24.11

6.4

45.4

7.09

550

3.3

484

146.67

8.5

162

19.06

7

39.1

5.59

600

3.845

431

112.09

9.1

137.1

15.07

7.5

33.25

4.43

650

4.2

390

92.86

9.8

121

12.35

8.1

27.8

3.43

700

4.7

354

75.32

11.7

106

9.06

8.6

21

2.44

750

5

314

62.80

13.5

95

7.04

9.2

15.6

1.70

800

5.2

280

53.85

16

86.4

5.40

10

12

1.20

850

5.6

258

46.07

18

78.1

4.34

900

6

235

39.17

21

70.3

3.35

950

6.3

210

33.33

23.2

63.5

2.74

1000

6.8

180.2

26.50

25.4

54

2.13

1100

7.5

133

17.73

31.6

41

1.30

1200

8.1

106

13.09

1300

9

92

10.22

1400

10

80

8.00

1500

11

70

6.36

1600

13

60

4.62

  1. The ratio between the last active and first inactive compounds is reported in italics in the “Closest ratio” column