Table 16 Comparing exact and predicted values using cubic 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

688.087

131.2

127.958

34

34.05

485.16

469.523

363.2

372.449

52

50.725

Alpelisib

 

632.381

106.7

103.719

30

30.824

441.14

424.388

 

339.048

42.3

41.108

Anastrozole

469.7

523.513

90

78.015

22

22.212

293.16

311.814

237.9

271.003

35.7

30.913

Belinostat

 

520.475

83

82.262

22

21.83

318.06

307.304

 

269.094

32.9

32.596

Bortezomib

 

584

103

103.556

28

28.092

384.19

386.956

 

309.042

40.8

41.043

Busulfan

464

383.497

50.9

47.68

14

14.551

246.02

234.87

234.4

185.492

20.2

18.921

Carmustine

309.6

371.54

46.6

48.793

12

11.903

213

217.196

141

178.557

18.5

19.359

Dasatinib

 

679.22

132

124.639

33

33.001

487.15

454.784

 

367.241

52.3

49.409

Daunorubicin

770

774.218

130

134.277

38

38.786

527.17

535.609

419.5

420.324

51.5

53.23

Erdafitinib

662.3

680.637

129.6

125.244

33

32.942

446.24

453.957

354.4

368.076

51.4

49.648

Flutamide

400.3

471.16

61.3

63.559

19

19.519

276.07

281.308

195.9

238.303

24.3

25.189

Futibatinib

733.8

664.565

115.8

118.665

31

30.824

418.17

424.388

397.6

358.536

45.9

47.039

Granisetron

532

578.816

89.8

88.45

23

22.627

312.19

316.774

275.6

305.792

35.6

35.05

Ibrutinib

715

704.559

126.1

128.853

33

32.623

440.19

449.485

386.2

381.998

50

51.08

Lenalidomide

614

517.31

66.5

71.449

19

18.787

259.09

273.571

325.1

267.105

26.3

28.312

Lomustine

 

426.345

57.8

59.793

15

14.638

233.09

235.539

 

210.91

22.9

23.701

Melphalan

473.1

471.384

78.8

71.327

19

18.791

304.07

273.614

239.9

238.442

31.2

28.264

Midostaurin

 

940.272

160.3

160.901

43

42.586

570.22

586.298

 

496.26

63.5

63.757

Mitomycin

581.8

603.485

80.8

86.699

24

24.132

334.12

335.264

305.6

321.205

32

34.355

Nilotinib

 

763.154

141.8

142.986

39

39.287

529.18

542.46

 

414.477

56.2

56.68

Olaparib

 

694.523

116.9

122.573

32

31.843

434.17

438.574

 

376.2

46.3

48.589

Olutasidenib

603.3

580.346

93.4

91.872

25

25.029

354.08

346.629

318.7

306.752

37

36.407

Orgovyx

 

835.508

158.2

158.852

44

44.03

623.17

604.502

 

450.951

62.7

62.949

Plerixafor

657.5

680.187

151.5

145.196

36

35.117

502.44

484.513

361.8

367.811

60.1

57.554

Pomalidomide

582.9

530.838

66.6

74.038

20

19.883

273.074

285.243

306.3

275.611

26.4

29.337

Pralatrexate

 

680.856

125.9

127.714

35

35.41

477.17

488.629

 

368.205

49.9

50.628

Prednisone

573.7

619.914

94.1

91.907

26

26.401

358.17

364.423

314.8

331.384

37.3

36.421

Repotrectinib

 

607.9

93.2

98.14

26

25.841

355.14

357.096

 

323.948

37

38.894

Ribociclib

730.8

692.753

123.4

124.315

32

31.686

434.25

436.39

395.8

375.171

48.9

49.28

Zanubrutinib

713.4

727.29

133.1

134.869

35

34.757

471.22

479.468

385.2

394.887

52.8

53.464

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