Table 2.

Glide XP docking scores and CovDock affinity scores of the compounds using type I and type II docking constraints.

	Reversible				Covalent
	Type I		Type II		Type I		Type II
	docking score (XP)	MM/GBSA dG Bind	docking score (XP)	MM/GBSA dG Bind	cdock affinity	MM/GBSA dG Bind	cdock affinity	MM/GBSA dG Bind
1	−8.499	−54.71	−8.519	−57.99	−8.693	−61.64	−6.249	−37.79
2	−8.132	−50.83	−7.819	−55.61	−8.233	−34.65	−6.685	−36.06
3	–	–	−6.134	−28.08	−7.312	−24.51	−6.981	36.11
4	−8.213	−52.36	−7.034	−42.78	−8.188	−35.80	−6.140	−47.58
5	−8.210	−53.75	−4.216	−46.44	−8.141	−37.61	−5.607	−24.69
6	−8.135	−52.37	−7.225	−38.32	−8.269	−45.84	−6.819	−27.79
7	−8.309	−55.48	−8.360	−51.57	−8.045	−50.49	−7.748	6.62
8	−8.193	−51.5	−6.560	−39.76	−8.046	−36.68	−6.685	−43.60
9	−8.052	−53.51	−5.437	−36.13	−8.183	−37.85	−6.176	−34.18
10	−8.204	−50.87	−6.788	−53,12	−8.626	−41.35	−6.855	−34.79
11	−8.236	−57.97	−7.176	−20.02	−7.897	−42.24	−7.804	46.15
12	−7.926	−52.70	−6.785	−44.62	−8.186	−40.35	−6.525	−48.47
13	−8.278	−57.06	−7.075	−42.91	−8.024	−52.93	−7.111	−32.16
14	−8.209	−51.36	–	–	−8.301	−40.16	−5.758	−29.96
15	−8.221	−52.12	−4.795	−2.46	−8.369	−37.02	−6.363	−47.81
16	−8.281	−51.63	−6.784	−41.76	−7.457	−45.26	−6.289	−43.93
17	−8.369	−54.02	–	–	−8.464	−45.79	−5.367	−44.99
18	−8.143	−50.91	−6.521	−41.23	−8.197	−46.33	−6.542	−41.71
19	−7.935	−53.14	−7.953	−57.54	−7.890	−41.16	−6.452	−44.63
20	−8.063	−54.70	−7.505	−54.38	−8.308	−34.01	−6.735	−32.73
21	−8.019	−51.92	−7.732	−54.85	−8.000	−28.22	−7.221	−34.68
22	−7.929	−54.38	−6.722	−49.94	−7.823	−39.63	−6.360	−18.93
23	−8.200	−50.17	−6.152	−36.16	−8.344	−39.62	−6.480	−35.48
24	−8.227	−55.40	−7.714	−60.28	−8.504	−42.35	−7.072	−33.41
25	−8.093	−50.90	−6.606	−53.61	−8.256	−41.14	−7.077	−35.23
26	−8.206	−50.79	−6.501	−54.63	−8.601	−40.48	−6.242	−32.12
27	−8.425	−56.44	−6.836	−56.88	−8.533	−48.12	−6.750	−34.59
28	−8.289	−58.79	−7.046	−44.12	−8.837	−48.69	−6.608	−33.40
29	−8.196	−58.01	−6.252	−43.46	−8.228	−49.88	−7.206	−28.65
30	−8.315	−58.44	−4.182	−47.12	−8.667	−50.57	−5.632	−36.95
31	−8.132	−54.03	−4.606	−41.29	−8.560	−51.83	−6.300	−34.00
32	−8.500	−61.06	−6.732	−15.06	−8.626	−45.56	−6.887	9.84
33	−8.341	−57.21	−6.865	−48.23	−7.404	−50.21	−6.634	−39.94
34	−8.195	−54.00	−8.28	−43.08	−8.134	−44.49	−7.360	−27.69
35	–	–	–	–	–	–	–	–
36	−7.700	−37.08	−6.352	−48.78	−7.495	−25.07	−6.765	−27.60
37	–	–	–	–	–5.623	–26.39	–6.764	–32.26
38	–	–	–	–	–5.975	12.70	–	–

Calculated binding energies are provided for both, the reversible and covalent MIF-ligand complexes.