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Organic and Medicinal Chemistry Letters

Table 2 Cell line with type of cancer in parenthesis, scaffolds involved, regression summary and number of compounds in various cell lines based QSAR models.

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

No

Cell line

(Type)

Scf

Regression equation

R2

Rcv 2

AE

O

s2

F

# Comp.

          

TR

TS

PD

M1

A375

(melanoma)

S6, S8

= 20.6264* MiVH -6.19186* ZXS/ZXR -9719.75*MiNRC -10.9946

0.79

0.76

0.40

1

0.308

43.24

38

12

19

M2

B16-F1

(melanoma)

S6, S8

= -91.8353*MaPCH-4.3472* ZXS/ZXR-96.017*Ma1ERN +10.0303

0.83

0.80

0.36

1

0.255

55.71

38

12

19

M4

KB

(nasopharyngeal)

S4

= 769.472* HC-2/Tz +9193.37* Mi1ERN +68.531* MiNACH -7.67576

0.80

0.71

0.24

0

0.065

40.02

17

4

0

M5

WM-164

(melanoma)

S6

P = 0.172982*PS-3AZ-0.968448* KHI3-1205.47* MiNRN+7.6019

0.81

0.77

0.16

1

0.062

33.70

24

6

7

M6

PC-3

(prostate)

S6, S8

= -3.14901* ZXS/ZXR -95.5552* MaPCH -2.37816*FS-2Pz+ 9.10613

0.83

0.79

0.31

0

0.136

77.55

29

12

23

M8

UACC-62

(melanoma)

S10

= -256.732* MaPCN +13.6563 *MaPC+6.61641 *MaVO-34.0055

0.81

0.74

0.30

1

0.094

51.96

21

5

6

M9

SF-539

(CNS)

S10

= 0.000240276*GIAP+ 0.113696*TPCCMD +13.1633*MaBOO-20.9902

0.81

0.75

0.28

0

0.120

37.46

21

6

3

M10

LNCaP

(prostate)

S6, S7, S8

= -0.0396034* ZXS +0.412216* SIC0-24.4713* RNN +0.80884

0.75

0.74

0.46

1

0.370

67.18

58

15

24

M11

PPC-1

(prostate)

S6, S8

= 0.00211384* PS-1Z-17.6992* RPCGZ -11.5927* MaNACH +8.51731

0.80

0.77

0.27

1

0.150

48.02

37

12

20

M12

HCT-116

(colon)

S10

= -7.48415* ZXS/ZXR+ 0.157414 *TPCCMD-0.0635789* RNCSQ+ 7.09755

0.86

0.77

0.19

1

0.157

17.06

24

9

5

M15

MB-231

(breast)

S2, S9

= -0.031465*YZS+ 5.30324* FBCSq +1.16981* MaPBO+1.40089

0.70

0.66

0.35

1

0.191

25.79

37

11

21

M17

A549

(lung)

S1, S4

= -0.505821* RPCSZ -3.59234* MiVO +2.58951* MiBOO + 9.37614

0.64

0.56

0.32

1

0.135

30.22

38

9

12

M19

HOP-62

(lung)

S10

= -12.0428* ZXS/ZXR -4.44967* RPCSQ -0.819861* NF +12.2371

0.70

0.66

0.38

0

0.278

14.69

23

5

2

M20

KBvin

(nasopharyngeal)

S4

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

0.99

0.97

0.02

0

0.047

31.28

17

4

0

M21

MCF-7

(breast)

S1, S10

= -5.62149*ZXS/ZXR-64.0123* MiNRO-100.36*Mi1ERC+5.76988

0.72

0.65

0.32

1

0.138

31.51

39

9

36

M23

SN12C

(renal)

S10

= -0.339628*NN-8.49682* XYS/XYR-1.57052* MiVC+ 14.5423

0.60

0.51

0.25

1

0.048

17.50

17

8

5

M26

OVCR-3

(ovarian)

S1, S10

= -0.00524177* MSA -0.300618*THCMD +2.31159* MaVO -0.441172

0.63

0.51

0.25

2

0.072

25.39

18

8

18

M29

DU 145

(prostate)

S4, S6, S8, S9, S10

= 15.0725* RNO +0.00985941* HS-1Z-25.5879* H-HC-2/ST +2.19779

0.46

0.43

0.44

1

0.391

28.73

99

18

36

M3

HeLa

(cervical)

S2, S5

= 0.298986*NN+0.00213416*W-1wP+0.849867*MiVC-2.24538

0.83

0.76

0.13

1

0.043

71.93

44

16

11

M7

U937

(lymphoma)

S3

= -22.0891* MiBOH +8.67391* MiVN -52.0125* H-HD-2/T -7.6190

0.84

0.75

0.14

0

0.029

32.41

15

4

8

M13

Hs-638

(glioblas toma)

S1

= 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

M14

HCT-15

(colon)

S1

= 2.33664* AVN -2.02577* MiNACN +9.95155* MaVC -46.34

0.86

0.77

0.08

0

0.021

14.25

17

8

14

M16

HL-60

(blood)

S5

= -7.57298*RNH-2.67981*RNO+ 3.66509*MaVO-2.2655

0.65

0.61

0.17

0

0.053

18.98

29

8

0

M18

MB468

(breast)

S2

= -0.184603* RPCSZ +0.0249929* RNCSZ-2.74917*MiBOH+4.0713

0.64

0.50

0.16

0

0.044

11.23

19

6

10

M22

LoVo

(colon)

S1

= 106.594* MaERC +5.20066* MaBOO-47.3247*MaVH +37.9454

0.60

0.53

0.16

0

0.038

13.92

25

6

8

M24

K562

(blood)

S2

= 0.034093* H-HC-1Q -0.273258* RPCSZ -24886* MiERC +1.64689

0.62

0.54

0.20

0

0.061

8.70

19

6

10

M25

U373-MG

(glioblas toma)

S1

= -27.0375* ANRN -0.297945* H-1E -0.195554*MaBON

0.55

0.46

0.17

0

0.043

8.18

23

6

10

M27

Fibroblast

(fibroblast)

S6

= 20.3816* MiVN +0.783874* L1E-70.268548*THCMD-59.2997

0.79

0.72

0.12

0

0.046

22.98

20

5

7

M28

RH7777

(prostate)

S6

= -43.2403*MI-A-1.24807*MaBOC-69.6817*AERN+4.96796

0.58

0.38

0.16

0

0.057

3.45

23

6

7

  1. R2 is the square of the correlation coefficient and represents the statistical significance of the model. Rcv2 is the cross-validated R2, a measure of the quality of the QSAR model. O is the number of outlier for the model. s2 is the standard deviation. F is the Fischer statistics, the ratio between explained and unexplained variance for a given number of degrees of freedom, thereby indicating a factual correlation or the significance level for QSAR models. AE is the average of absolute difference between experimental and predicted IC50 values. TR is number of molecules in training set, TE is test set molecules, PD is number of molecules for which activity was not reported, and the QSAR model predicted it.
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