Skip to main content

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.