Table 2

Estimation of Free Energy of Ligand Binding.

Entry

<a onClick="popup('http://www.jcheminf.com/content/3/1/2/mathml/M53','MathML',630,470);return false;" target="_blank" href="http://www.jcheminf.com/content/3/1/2/mathml/M53">View MathML</a>

ΔGpsolv

ΔGnpsolv

<a onClick="popup('http://www.jcheminf.com/content/3/1/2/mathml/M54','MathML',630,470);return false;" target="_blank" href="http://www.jcheminf.com/content/3/1/2/mathml/M54">View MathML</a>

<a onClick="popup('http://www.jcheminf.com/content/3/1/2/mathml/M55','MathML',630,470);return false;" target="_blank" href="http://www.jcheminf.com/content/3/1/2/mathml/M55">View MathML</a>

<a onClick="popup('http://www.jcheminf.com/content/3/1/2/mathml/M56','MathML',630,470);return false;" target="_blank" href="http://www.jcheminf.com/content/3/1/2/mathml/M56">View MathML</a>

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


Calculated <a onClick="popup('http://www.jcheminf.com/content/3/1/2/mathml/M57','MathML',630,470);return false;" target="_blank" href="http://www.jcheminf.com/content/3/1/2/mathml/M57">View MathML</a> versus experimental <a onClick="popup('http://www.jcheminf.com/content/3/1/2/mathml/M58','MathML',630,470);return false;" target="_blank" href="http://www.jcheminf.com/content/3/1/2/mathml/M58">View MathML</a> 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

Open Data