Table 1.

Compounds with a higher binding energy than nilotinib (ranked according to the XP docking results).

Rank	Compound	SP Docking Binding Energy (ΔG, kcal/mol)	XP Docking Binding Energy (ΔG, kcal/mol)	MM-GBSA dG Bind (kcal/mol)	IFD Binding Energy (kcal/mol)
1	V247	−8.538	−7.976	−63.43	−11.34
2	V253	−8.832	−7.97	−62.15	−12.787
3	V133	−8.379	−7.969	−58.29	−10.76
4	V109	−7.567	−7.108	−68.64	−12.342
5	V212	−7.688	−7.038	−47.32	-- a
6	V131	−7.876	−6.759	−67.51	−9.919
7	V254	−7.286	−6.665	−57.63	−10.896
8	V248	−7.565	−6.645	−46.39	-- a
9	V282	−7.481	−6.564	−49.38	−9.959
10	V139	−7.422	−6.49	−54.66	−9.584
11	V231	−7.372	−6.453	−57.18	−10.961
12	V128	−7.264	−6.422	−59.99	−9.557
13	V160	−7.241	−6.409	−58.19	−10.191
14	V163	−7.052	−6.337	−52.59	−9.817
15	V174	−7.369	−6.293	−56.94	−10.993
16	V243	−7.68	−6.267	−60.64	−11.459
17	V229	−7.509	−6.237	−57.48	−9.365
18	V204	−7.89	−6.229	−53.3	−9.652
19	V291	−8.071	−6.225	−59.08	−9.628
20	V228	−8.122	−6.12	−56.37	−10.792
21	V170	−7.085	−6.118	−50.4	−10.11
22	V215	−7.032	−6.08	−45.32	-- a
23	V165	−7.051	−6.078	−48.72	-- a
24	V75	−7.331	−6.072	−56.99	−10.714
25	V205	−7.501	−6.029	−47.89	-- a
26	V120	−7.081	−6.025	−51.7	−9.171
27	V222	−7.305	−6.018	−48.47	-- a
28	V245	−7.401	−6.008	−56.32	−10.098
29	V226	−7.141	−6	−61.64	−11.774
30	V159	−7.091	−5.995	−46.69	-- a
31	V12	−7.192	−5.987	−48.94	-- a
32	V225	−7.068	−5.983	−48.31	-- a
33	V252	−7.416	−5.981	−57.86	−11.603
34	V219	−7.212	−5.972	−43.13	-- a
35	V173	−7.138	−5.965	−47.29	-- a
36	V241	−7.108	−5.963	−39.62	-- a
37	V154	−7.26	−5.93	−49.83	−10.761
38	V304	−7.878	−5.911	−54.47	−9.512
39	V230	−7.314	−5.891	−43.13	-- a
40	V172	−7.403	−5.85	−50.46	−11.391
41	V97	−7.138	−5.825	−60.03	−11.778
42	V111	−7.195	−5.823	−49.62	−10.706
43	V238	−7.134	−5.811	−55.55	−10.605
44	V155	−7.113	−5.77	−48.22	-- a
45	V112	−7.29	−5.744	−44.36	-- a
46	V60	−7.261	−5.637	−49.07	−10.191
47	V257	−7.37	−5.637	−48.64	-- a
48	V103	−7.535	−5.55	−60.98	−9.795
49	Nilotinib	−7.026	−5.476	−48.96	−9.179
50	V74	−7.225	−5.262	-- a	-- a
51	V175	−7.538	−5.258	-- a	-- a
52	V283	−7.532	−5.159	-- a	-- a
53	V306	−7.335	−5.136	-- a	-- a
54	V293	−7.205	−5.042	-- a	-- a
55	V286	−7.432	−5.041	-- a	-- a
56	V168	−7.182	−5.023	-- a	-- a
57	V144	−7.195	−4.988	-- a	-- a
58	V122	−7.095	−4.935	-- a	-- a
59	V150	−7.145	−4.932	-- a	-- a
60	V240	−7.211	−4.738	-- a	-- a
61	V70	−7.299	−4.731	-- a	-- a
62	V86	−7.085	−4.152	-- a	-- a
63	V147	−7.364	−3.493	-- a	-- a
64	V303	−7.458	−3.164	-- a	-- a

^a Not measured due to low XP binding energy with M^pro.