Table 1 NSC numbers, chemical names, experimental and predicted pGI₅₀ of the dataset with residuals

1t

267,469

Deoxydoxorubicin

7.31

7.19

0.12

2

269,148

MENOGARIL

5.93

6.20

− 0.27

3

268,242

N,N-Dibenzyldaunorubicin hydrochloride

8.00

7.98

0.02

4

126,771

Dichloroallyl lawsone

4.79

5.91

− 1.12

5

136,044

RHODOMYCIN A

7.37

6.63

0.74

6

140,377

Arnebin 1

6.32

5.69

0.64

7

196,524

epsilon.-Rhodomycinone

5.71

6.00

− 0.28

8

212,509

4beta-Hydroxywithanolide

6.48

6.23

0.25

9

215,139

Bikaverin

5.93

6.33

− 0.40

10

236,613

Plumbagin

6.02

6.08

− 0.07

11t

257,450

Dermocybin

5.05

5.90

− 0.85

12

143,095

Pyrozofurin

3.43

3.89

− 0.45

13

629,971

9-Aminocamptothecin (R,S)

6.68

6.56

0.12

14t

606,173

11-Hydroxymethyl-20(RS)-camptothecin

5.34

5.46

− 0.11

15t

364,830

CAMPTOTHECIN,N-DIETHYL) GLYCINATE

6.66

6.78

− 0.12

16

94,600

Camptothecin

6.76

6.46

0.30

17

606,985

CAMPOTHECIN ANALOG

6.71

6.29

0.42

18

606,499

Camptothecin butylglycinate ester hydrochloride

5.55

5.83

− 0.29

19

606,497

Camptothecinethylglycinate esterhydrochloride

5.83

6.06

− 0.23

20t

176,323

9-Methoxycamptothecin

7.00

6.83

0.17

21

3,088

Chlorambucil

4.99

4.93

0.06

22

338,947

Clomesone

3.36

3.12

0.25

23

95,678

Picolinaldehyde

5.35

5.74

− 0.39

24

264,880

Dihydro-5-azacytidine

4.96

4.38

0.58

25t

71,851

alpha.-Thiodeoxyguanosine

3.66

3.84

− 0.18

26t

132,483

L-Aspartic acid

4.00

4.82

− 0.82

27t

308,847

Amonafide

5.48

5.41

0.07

28t

355,644

Anthra[1,9-cd]pyrazol-6(2H)-one der

10.00

8.01

1.99

29t

63,878

Cytosine, monohydrochloride

5.55

4.25

1.30

30

182,986

Diaziquone

5.19

6.08

− 0.89

31t

139,105

TRIAZINATE

6.11

6.55

− 0.44

32

409,962

Carmustine

4.08

3.90

0.18

33

337,766

BISANTRENE HYDROCHLORIDE

8.00

7.92

0.08

34

750

Busulfan

3.61

3.89

− 0.28

35t

95,382

Camptothecin, acetate

5.46

6.02

− 0.56

36t

107,124

10-Hydroxycamptothecin

7.30

7.30

0.00

37

79,037

Lomustine

4.74

4.74

0.00

38

132,313

Dianhydrodulcitol

4.14

3.74

0.41

39

376,128

AC1L2OAS

9.21

9.21

0.00

40

73,754

Fluorodopan

3.66

3.56

0.11

41

148,958

Uracil

3.27

3.64

− 0.37

42

1895

Guanazole

2.18

2.82

− 0.65

43

329,680

Hepsulfam

3.36

3.57

− 0.21

44

142,982

Hycanthone mesylate

5.40

5.77

− 0.37

45

32,065

Hydroxyurea

2.95

2.52

0.43

46

153,353

Alanosine monosodium salt

4.26

4.09

0.17

47ta

249,992

Amsacrine

6.21

6.07

0.14

48t

740

Methotrexate

5.47

5.37

0.10

49

95,441

Semustine

4.59

4.61

− 0.03

50

26,980

Mitomycin C

6.04

5.32

0.73

51

353,451

Mitozolomide

4.00

3.09

0.91

52ta

268,242

N,N-Dibenzyldaunorubicin hydrochloride

5.91

6.49

− 0.58

53t

95,466

Urea,

3.67

3.50

0.16

54

25,154

Pipobroman

3.99

4.32

− 0.32

55t

56,410

Profiromycin

5.35

5.42

− 0.08

56t

366,140

Pyrazoloacridine mesylate

6.26

6.71

− 0.45

57

51,143

Pyrazoloimidazole

2.55

3.11

− 0.56

58

172,112

Spiromustine

3.68

4.88

− 1.20

59

125,973

Paclitaxel;

7.54

8.10

− 0.56

60

296,934

Teroxirone

4.51

4.38

0.14

61t

363,812

5-((4-chlorobenzyl)thio)-3-(trifluoromethyl)-1H-1,2,4-triazole

6.67

4.90

1.76

62

361,792

3-Demethylthiocolchicine;

7.53

7.55

− 0.02

63

752

6-Thioguanine

5.50

4.79

0.71

64

6396

Thiotepa

4.80

4.85

− 0.05

65

9,706

Triethylenemelamine

4.93

5.10

− 0.17

66ta

83,265

Tritylcysteine

5.77

5.36

0.41

67

49,842

Vinblastine sulfate

9.13

8.23

0.91

68

67,574

Vincristine sulfate

6.59

8.11

− 1.52

69

757

Colchicine

8.37

7.02

1.35

70

33,410

N-Benzoyl-deacetylcolchicine

7.80

6.59

1.20