Table 17 Comparison of actual and predicted drug response values for MR.

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

MR

66.5

65.2

137

113.1

112.5

113.5

112

101.1

155.1

58.1

52.6

205.2

219.3

169.8

80.8

129.6

52.1

\(M_1\)

Linear

73.8

73.8

133.1

110.8

102.2

99.7

108.4

97.2

134.3

49.1

63.9

210.9

223.3

181.3

97.2

115.8

68.8

Cubic

71.0

71.0

139.2

114.5

104.6

101.7

111.7

98.8

140.5

41.7

59.2

206.6

213.4

185.4

98.8

120.1

65.1

\(M_2\)

Linear

76.4

76.9

132.0

106.2

101.8

98.4

107.1

94.4

128.6

50.0

66.1

211.6

224.3

179.9

105.2

113.0

71.5

Cubic

73.5

74.1

139.1

109.7

104.5

100.4

110.9

95.7

135.4

40.4

60.7

207.0

213.5

185.0

108.6

117.7

67.4

H

Linear

67.3

67.6

137.6

113.6

104.3

106.2

109.7

110.3

149.1

49.4

58.7

201.6

221.9

179.7

84.0

122.1

60.4

Cubic

66.6

66.9

138.9

114.7

105.2

107.1

110.7

111.2

150.4

47.7

57.5

200.7

219.1

180.1

84.1

123.4

59.3

F

Linear

77.2

77.2

128.8

109.8

101.2

95.0

105.7

91.2

124.7

54.5

68.5

216.0

221.8

180.5

104.5

110.7

76.4

Cubic

73.6

73.6

137.2

116.0

105.5

97.7

111.1

92.8

132.8

39.1

61.0

208.5

212.0

183.8

109.6

117.0

72.4

SS

Linear

71.8

71.9

135.8

111.0

102.7

103.1

109.7

101.7

140.0

47.1

61.3

207.0

223.6

180.5

93.1

118.7

64.6

Cubic

69.7

69.8

140.3

113.2

103.8

104.3

111.6

102.7

144.7

43.8

58.5

205.0

215.2

184.2

93.2

121.7

61.9

ABC

Linear

71.2

71.1

133.8

114.3

103.1

101.6

109.2

101.3

140.7

48.8

62.0

208.6

222.5

181.5

89.8

118.4

65.9

Cubic

69.2

69.0

138.1

117.4

105.1

103.5

111.9

103.2

145.3

43.4

58.6

205.3

214.9

183.7

90.2

121.8

63.0

RI

Linear

68.0

68.2

135.4

114.4

104.4

103.6

108.9

107.4

146.5

50.1

60.2

204.6

222.0

181.2

85.3

120.5

62.7

Cubic

66.8

66.9

137.7

116.6

106.3

105.4

111.0

109.4

148.6

46.2

57.8

202.4

217.7

181.3

85.9

122.8

60.7

SC

Linear

69.1

69.2

136.5

113.4

103.6

104.7

109.8

106.5

145.6

48.4

59.8

204.3

222.5

180.3

86.9

120.8

62.2

Cubic

67.8

67.9

139.1

115.1

104.7

105.9

111.2

107.8

148.3

45.8

57.8

202.8

217.3

181.8

86.9

122.8

60.4

SA

Linear

70.2

70.3

137.1

112.0

103.1

105.0

110.2

105.1

143.9

47.0

59.8

204.5

223.1

179.8

89.4

120.5

62.3

Cubic

68.6

68.8

140.3

113.4

103.7

105.8

111.4

105.9

147.4

45.3

58.0

203.4

216.7

182.6

89.0

122.6

60.5

HZ

Linear

76.8

77.0

130.3

108.1

101.4

96.5

106.4

92.7

126.5

52.4

67.4

214.1

223.0

180.3

104.8

111.7

74.1

Cubic

73.6

73.9

138.1

113.1

105.0

99.0

111.0

94.2

134.0

39.5

60.8

207.7

212.7

184.5

109.1

117.3

70.0