Table 2.

Estimation of Free Energy of Ligand Binding.

Entry	$\mathbf{\Delta }{\mathit{H}}_{\mathit{b}\mathit{i}\mathit{n}\mathit{d}}^{\mathit{g}\mathit{a}\mathit{s}}$	ΔGpsolv	ΔGnpsolv	$\mathit{T}\mathbf{\Delta }{\mathit{S}}_{\mathit{b}\mathit{i}\mathit{n}\mathit{d}}^{\mathit{g}\mathit{a}\mathit{s}}$	$\mathbf{\Delta }{\mathit{G}}_{\underset{\mathit{E}\mathit{x}\mathit{p}\mathit{t}}{\mathit{b}\mathit{i}\mathit{n}\mathit{d}}}$	$\mathbf{\Delta }{\mathit{G}}_{\underset{\mathit{C}\mathit{a}\mathit{l}\mathit{c}}{\mathit{b}\mathit{i}\mathit{n}\mathit{d}}}$	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 $(\Delta G_{\begin{array}{l}bind\\ Calc\end{array}})$ versus experimental $(\Delta G_{\begin{array}{l}bind\\ Expt\end{array}})$ 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.