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Table 3 Cell line with type of cancer in parenthesis, scaffolds involved, regression summary and number of compounds in various scaffolds based QSAR models developed for the prediction of IC50 values.

From: Analogue-based approaches in anti-cancer compound modelling: the relevance of QSAR models

No

Cell lines

(Type)

Regression equation

R2

RCV 2

AE

O

s2

F

# Comp.

         

TR

TE

PD

S3

U937

(lymphoma)

= -22.0891* MiBOH +8.67391* MiVN -52.0125* H-HD-2/T -7.61902

0.84

0.75

0.14

0

0.029

32.41

15

4

8

S4

KBvin

(nasopharyngeal)

= -5.01349**HC-1/T -5.01844* PP/SD -0.768924* MaNACC +3.76504

0.99

0.98

0.02

0

0.047

31.28

17

4

0

S7

LNCaP

(prostate)

= -18.4821*RNC-0.0467594*PS-3Az-22.7663*HS-1/T+15.7067

0.84

0.75

0.39

1

0.175

51.03

17

4

5

S8

A375

(melanoma)

= -126.706*Mi1ERS-48.08*RNN -49.070* MaERN +5.9514

0.91

0.88

0.24

0

0.164

48.73

16

4

13

S9

MB231

(breast)

= 32.1529* ABC -64.8239* H-HD-2/T -0.546856* HE -31.4458

0.71

0.58

0.33

1

0.099

30.56

17

4

13

S10

DU-145

(prostate)

= 10.2264*MaBOC+0.17954*TPCCMD-1904.46*MiERO-14.72

0.86

0.74

0.23

0

0.091

36.82

16

5

7

S1

Hs-638

(glioblastoma)

= 9.68671* MaVC -1671.96* A1ERC -2.78721*MiVO -30.7528

0.83

0.70

0.08

1

0.009

29.13

17

5

16

S2

K562

(blood)

= 0.039572* H-HC-1Q-0.264148* RPCSZ-28043.6*MiERC+1.5088

0.62

0.46

0.19

0

0.061

8.70

19

6

10

S5

HeLa

(cervical)

= 0.306112* ACI2+ 5.47295*MiPCO +0.533647* RNAB +1.85607

0.57

0.51

0.07

1

0.006

15.88

27

9

0

S6

B16-F1

(melanoma)

= -0.236646*KHI3-9.21013*MV/X-128.278*MaPCH+13.064

0.65

0.34

0.28

0

0.096

22.23

25

6

6

  1. Please refer to the footnote of Table 2 for definition of the statistical parameters as well as other abbreviations.