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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.