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Table 2 Estimation of Free Energy of Ligand Binding.

From: Prediction of cyclin-dependent kinase 2 inhibitor potency using the fragment molecular orbital method

Entry

Δ H b i n d g a s

ΔG psolv

ΔG npsolv

T Δ S b i n d g a s

Δ G b i n d E x p t

Δ G b i n d C a l c

Residual

1a

-41.712

-8.756

-2.296

0

-4.276

-5.292

-1.016

2a

-65.593

-16.745

-2.782

1

-5.852

-5.558

0.294

3a

-51.706

-9.542

-2.434

1

-5.167

-4.253

0.915

4

-43.071

-8.427

-2.852

2

-6.242

-7.308

-1.066

5a

-81.351

-20.047

-3.196

3

-7.751

-8.110

-0.359

6a

-55.993

-11.678

-3.085

3

-7.291

-8.256

-0.965

7a

-157.304

-59.945

-3.837

5

-10.268

-10.665

-0.397

8

-27.615

-15.471

-3.098

3

-6.693

-7.829

-1.136

9a

-93.407

-25.109

-3.490

4

-8.845

-8.761

0.083

10a

-56.084

-13.070

-2.791

3

-6.751

-5.689

1.062

11

-58.015

-20.047

-2.762

1

-5.595

-6.524

-0.929

12

-63.864

-12.846

-2.906

3

-7.099

-5.770

1.329

13a

-61.236

-14.824

-3.221

5

-8.518

-8.606

-0.087

14

-60.888

-15.442

-3.292

6

-9.105

-8.699

0.406

15

-60.917

-15.604

-3.709

7

-10.308

-8.216

2.091

16

-60.720

-13.072

-3.750

6

-9.951

-9.988

-0.037

17a

-64.809

-17.109

-3.682

6

-9.811

-9.716

0.095

18a

-177.695

-16.106

-3.727

6

-12.015

-12.082

-0.067

19

-70.768

-15.895

-3.535

7

-10.183

-10.777

-0.593

20

-71.985

-14.962

-3.781

6

-10.169

-11.229

-1.059

21

-79.530

-19.304

-3.846

6

-10.316

-10.946

-0.630

22

-81.814

-58.172

-3.927

6

-9.547

-10.519

-0.972

23a

-106.410

-54.144

-3.794

6

-9.873

-9.716

0.157

24a

-138.056

-52.223

-3.803

6

-10.524

-10.429

0.095

25

-94.987

-51.774

-3.824

6

-9.771

-8.564

1.207

26

-100.764

-54.605

-3.764

7

-10.190

-10.326

-0.136

27

-96.554

-53.308

-3.797

6

-9.716

-10.208

-0.491

28a

-112.339

-53.340

-3.929

6

-10.236

-10.045

0.191

  1. Calculated ( Δ G b i n d C a l c ) versus experimental ( Δ G b i n d E x p t ) free energy of binding and the associated terms used to derive the scoring function including, see the text for more information. All the energy terms are in kcal/mol. The residual differences between the calculated and the experimental free energies of binding are shown. a) indicates an entry which was used to train the PLS QSAR model.