Table 14 Comparing exact and predicted values using linear regression models for TIs of best predictors.

From: Applications of Sombor topological indices and entropy measures for QSPR modeling of anticancer drugs: a Python-based methodology

Properties

Boiling point

Molar refractivity

Heavy atom count

Exact mass

Flash point

Polarizability

Drugs

Actual

Predicted

Actual

Predicted

Actual

Predicted

Actual

Predicted

Actual

Predicted

Actual

Predicted

Afatinib

676.9

689.111

131.2

127.059

34

33.965

485.16

467.84

363.2

372.369

52

50.361

Alpelisib

 

632.597

106.7

103.481

30

30.775

441.14

427.563

 

337.883

42.3

41.016

Anastrozole

469.7

521.458

90

78.737

22

22.301

293.16

320.532

237.9

270.062

35.7

31.209

Belinostat

 

518.397

83

82.889

22

21.921

318.06

315.739

 

268.194

32.9

32.854

Bortezomib

 

583.033

103

103.326

28

28.092

384.19

393.677

 

307.637

40.8

40.954

Busulfan

464

386.263

50.9

46.811

14

14.512

246.02

222.158

234.4

187.562

20.2

18.555

Carmustine

309.6

375.41

46.6

48.099

12

11.684

213

186.446

141

180.939

18.5

19.066

Dasatinib

 

680.191

132

123.751

33

32.923

487.15

454.689

 

366.926

52.3

49.05

Daunorubicin

770

773.402

130

133.476

38

38.74

527.17

528.15

419.5

423.806

51.5

52.904

Erdafitinib

662.3

681.619

129.6

124.351

33

32.865

446.24

453.952

354.4

367.798

51.4

49.287

Flutamide

400.3

469.36

61.3

64.173

19

19.611

276.07

286.559

195.9

238.271

24.3

25.436

Futibatinib

733.8

665.376

115.8

117.879

31

30.775

418.17

427.563

397.6

357.885

45.9

46.722

Granisetron

532

577.723

89.8

88.872

23

22.712

312.19

325.729

275.6

304.397

35.6

35.226

Ibrutinib

715

705.581

126.1

127.959

33

32.549

440.19

449.966

386.2

382.42

50

50.717

Lenalidomide

614

515.212

66.5

72.221

19

18.871

259.09

277.218

325.1

266.25

26.3

28.626

Lomustine

 

426.138

57.8

60.221

15

14.602

233.09

223.299

 

211.895

22.9

23.87

Melphalan

473.1

469.58

78.8

72.099

19

18.875

304.07

277.271

239.9

238.405

31.2

28.578

Midostaurin

 

919.26

160.3

163.626

43

42.709

570.22

578.277

 

512.814

63.5

64.854

Mitomycin

581.8

603.003

80.8

87.185

24

24.2

334.12

344.516

305.6

319.824

32

34.557

Nilotinib

 

762.856

141.8

142.656

39

39.254

529.18

534.646

 

417.371

56.2

56.543

Olaparib

 

695.562

116.9

121.709

32

31.779

434.17

440.239

 

376.306

46.3

48.24

Olutasidenib

603.3

579.29

93.4

92.158

25

25.084

354.08

355.683

318.7

305.353

37

36.528

Orgovyx

 

830.033

158.2

161.017

44

44.264

623.17

597.923

 

458.364

62.7

63.82

Plerixafor

657.5

681.165

151.5

145.065

36

35.028

502.44

481.271

361.8

367.52

60.1

57.497

Pomalidomide

582.9

528.855

66.6

74.807

20

19.976

273.074

291.176

306.3

274.576

26.4

29.651

Pralatrexate

 

681.838

125.9

126.815

35

35.321

477.17

484.976

 

367.932

49.9

50.264

Prednisone

573.7

619.839

94.1

92.191

26

26.433

358.17

372.713

314.8

330.098

37.3

36.541

Repotrectinib

 

607.529

93.2

98.153

26

25.882

355.14

365.761

 

322.586

37

38.904

Ribociclib

730.8

693.79

123.4

123.429

32

31.625

434.25

438.291

395.8

375.225

48.9

48.922

Zanubrutinib

713.4

728.063

133.1

134.086

35

34.669

471.22

476.741

385.2

396.139

52.8

53.146

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