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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.