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Table 10 Experimental and estimation values of IC50 for each of the 54 ligands

From: Multiple target drug cocktail design for attacking the core network markers of four cancers using ligand-based and structure-based virtual screening methods

NCI Drug IC50 (nM) Error NCI Drug IC50 (nM) Error   
  Exp. Est.    Exp. Est.  
625869 2.0 2.4 1.2 669299 4792.2 5656.4 1.2
668448 66.3 142.2 2.1 641847 5026.9 4480.2 -1.1
698233 256.5 97.5 -2.6 669230 5282.5 4302.8 -1.2
668433 380.2 229.7 -1.7 657381 5358.4 4451.3 -1.2
737026 810.9 366.4 -2.2 643737 5376.8 4463.6 -1.2
654626 1377.0 1868.5 1.4 691369 5509.1 4822.7 -1.1
726771 1877.1 4272.0 2.3 627399 5527.5 4285.1 -1.3
717079 2067.7 4413.1 2.1 627727 5892.9 14154.0 2.4
674086 2234.0 4138.9 1.9 693235 6107.2 5310.1 -1.2
666346 2270.0 5579.5 2.5 675823 6377.0 5049.0 -1.3
740601 2627.9 4280.5 1.6 665675 6591.5 4380.4 -1.5
639795 2742.6 4358.1 1.6 295632 7254.4 4402.1 -1.6
673172 2823.0 4721.0 1.7 668373 7390.1 4343.3 -1.7
641236 2827.4 4418.8 1.6 749 7534.5 21062.2 2.8
76955 2836.7 4936.6 1.7 689447 8003.5 5397.9 -1.5
719481 3033.7 6903.6 2.3 202537 12700.6 21711.5 1.7
406433 3064.1 12371.9 4.0 639906 13142.7 5880.0 -2.2
683481 3344.0 4540.1 1.4 622153 14753.4 5742.3 -2.6
682236 3395.0 4677.1 1.4 622154 15831.2 4771.3 -3.3
661908 3469.7 4310.7 1.2 692400 50000.0 13059.1 -3.8
633409 3661.4 4382.2 1.2 687325 50000.0 14121.3 -3.5
672968 3845.3 4363.1 1.1 689530 50000.0 17997.5 -2.8
680359 4140.3 4290.9 1.0 691200 50000.0 21974.7 -2.3
76519 4334.6 3133.5 -1.4 684143 50000.0 32999.6 -1.5
702125 4732.2 4288.4 -1.1 683630 50000.0 40400.2 -1.2
678636 4732.9 12631.9 2.7 694265 50000.0 51746.7 1.0
682086 4770.1 4479.7 -1.1 695571 50000.0 61122.2 1.2
  1. *Exp= Experimental value; Est=Estimation value by pharmacophore; Error=Est./Exp.