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 |