Table 2

Estimation of Free Energy of Ligand Binding.

Entry

ΔG_psolv

ΔG_npsolv

Residual

1^a

-41.712

-8.756

-2.296

0

-4.276

-5.292

-1.016

2^a

-65.593

-16.745

-2.782

1

-5.852

-5.558

0.294

3^a

-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

5^a

-81.351

-20.047

-3.196

3

-7.751

-8.110

-0.359

6^a

-55.993

-11.678

-3.085

3

-7.291

-8.256

-0.965

7^a

-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

9^a

-93.407

-25.109

-3.490

4

-8.845

-8.761

0.083

10^a

-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

13^a

-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

17^a

-64.809

-17.109

-3.682

6

-9.811

-9.716

0.095

18^a

-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

23^a

-106.410

-54.144

-3.794

6

-9.873

-9.716

0.157

24^a

-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

28^a

-112.339

-53.340

-3.929

6

-10.236

-10.045

0.191

Calculated versus experimental 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.

Mazanetz et al. Journal of Cheminformatics 2011 3:2   doi:10.1186/1758-2946-3-2