Table 19 Comparison of actual and predicted drug response values for P.

From: Graph theoretic and machine learning approaches in molecular property prediction of bladder cancer therapeutics

Index

Equation

\(S_1\)

S1

S2

S3

S4

S5

S6

S7

S8

S9

S10

S11

S12

S13

S14

S15

S16

Actual

P

177.5

161

359

319.5

324.1

284.8

280.6

315.4

416.8

195.7

128.4

585.7

610.6

469.8

213.7

389.7

142.3

\(M_1\)

Linear

29.5

29.5

52.7

44.0

40.7

39.7

43.1

38.7

53.2

19.8

25.7

83.2

88.1

71.6

38.7

46.0

27.6

Cubic

28.6

28.6

54.9

45.7

41.9

40.8

44.6

39.7

55.4

15.9

23.7

81.3

84.8

72.3

39.7

47.8

26.2

\(M_2\)

Linear

30.6

30.8

52.3

42.2

40.5

39.2

42.6

37.6

51.0

20.2

26.5

83.5

88.5

71.1

41.8

44.9

28.6

Cubic

29.6

29.9

54.8

43.8

41.8

40.3

44.3

38.5

53.4

15.5

24.3

81.5

84.9

72.0

43.4

46.8

27.1

H

Linear

26.9

27.0

54.5

45.1

41.5

42.2

43.6

43.8

59.1

19.9

23.5

79.7

87.7

71.1

33.5

48.5

24.2

Cubic

26.7

26.8

55.0

45.9

42.2

43.0

44.4

44.6

59.3

18.4

22.8

78.9

86.9

70.6

33.9

49.2

23.5

F

Linear

30.9

30.9

51.1

43.6

40.3

37.8

42.0

36.4

49.5

22.0

27.5

85.1

87.4

71.3

41.6

44.0

30.6

Cubic

29.7

29.7

54.0

46.2

42.2

39.2

44.4

37.4

52.4

15.1

24.4

82.3

84.2

71.2

43.8

46.6

29.2

SS

Linear

28.7

28.8

53.8

44.1

40.8

41.0

43.6

40.5

55.5

19.0

24.6

81.7

88.2

71.3

37.1

47.1

25.9

Cubic

28.1

28.1

55.4

45.2

41.6

41.8

44.6

41.2

57.0

16.8

23.3

80.6

85.4

72.0

37.5

48.4

24.8

ABC

Linear

79.8

79.6

137.5

119.5

109.2

107.9

114.9

107.6

144.0

59.1

71.3

206.6

219.4

181.6

96.9

123.3

74.8

Cubic

85.6

85.6

124.2

104.1

95.3

94.3

99.8

94.1

132.5

96.1

87.9

223.6

239.7

187.6

88.2

107.8

86.6

RI

Linear

27.2

27.3

53.7

45.4

41.5

41.2

43.3

42.7

58.0

20.2

24.1

80.8

87.7

71.7

34.0

47.8

25.1

Cubic

26.8

26.8

54.5

46.6

42.7

42.3

44.5

43.9

58.5

17.8

22.9

79.6

86.4

70.9

34.7

49.0

24.2

SC

Linear

27.6

27.7

54.1

45.0

41.2

41.6

43.6

42.3

57.7

19.5

24.0

80.7

87.9

71.3

34.6

47.9

24.9

Cubic

27.2

27.3

55.0

46.0

42.0

42.5

44.5

43.2

58.4

17.6

23.0

79.7

86.2

71.2

35.0

48.9

24.1

SA

Linear

28.1

28.1

54.4

44.5

41.0

41.8

43.8

41.8

57.0

19.0

24.0

80.8

88.1

71.1

35.6

47.8

25.0

Cubic

27.6

27.7

55.4

45.3

41.6

42.4

44.6

42.5

58.1

17.4

23.1

80.0

86.0

71.5

35.9

48.8

24.1

HZ

Linear

30.7

30.8

51.7

43.0

40.4

38.4

42.3

36.9

50.2

21.2

27.0

84.4

87.9

71.2

41.7

44.4

29.7

Cubic

29.7

29.8

54.3

45.1

42.1

39.7

44.3

37.9

52.8

15.2

24.4

81.9

84.6

71.6

43.6

46.7

28.2