Table 3.

MM-GBSA calculation for selected hit compounds (MM-GBSA was performed on the last 10 ns of the simulation trajectory; mean values are shown with standard error).

Compound ID*	ΔG_Bind	ΔG_Coulomb	ΔG_Covalent	ΔG_Hbond	ΔG_Lipo	ΔG_vdW	ΔG_Packing	ΔG_SolGB
C8C	−27.28 ± 4.11	−8.57 ± 4.56	1.59 ± 0.86	−0.44 ± 0.48	−7.17 ± 0.79	−4.15 ± 0.88	22.98 ± 2.70	−31.51 ± 1.99
STOCKIN-03432	−43.58 ± 8.32	−2.66 ± 8.23	2.29 ± 1.42	−1.27 ± 0.59	−18.90 ± 1.95	−1.20 ± 0.65	17.11 ± 4.65	−38.95 ± 3.44
25284644	−63.87 ± 3.77	−18.97 ± 6.26	1.70 ± 0.78	−0.58 ± 0.22	−22.57 ± 1.08	−1.91 ± 0.42	24.46 ± 6.19	−46.00 ± 1.99
32927247	−43.94 ± 4.30	−13.76 ± 3.28	1.01 ± 0.75	−0.56 ± 0.17	−12.58 ± 1.46	−0.98 ± 0.65	20.27 ± 1.89	−37.35 ± 2.02
27371521	−61.30 ± 3.15	−19.44 ± 3.85	1.67 ± 1.95	−1.80 ± 0.29	−14.91 ± 0.85	−4.24 ± 0.48	21.64 ± 3.27	−44.22 ± 2.04
2801237	−37.65 ± 3.69	−4.73 ± 2.80	0.66 ± 1.57	−0.52 ± 0.19	−10.85 ± 1.44	−0.18 ± 0.22	14.89 ± 2.06	−36.99 ± 2.34
5633879	−74.01 ± 3.21	−25.67 ± 2.49	2.03 ± 0.76	−2.57 ± 0.17	−24.31 ± 1.31	−2.81 ± 0.60	30.14 ± 1.81	−50.82 ± 1.68
36994203	−62.94 ± 3.98	−21.86 ± 4.04	−0.22 ± 0.87	−1.74 ± 0.23	−16.12 ± 1.85	−1.30 ± 0.46	15.45 ± 1.54	−37.16 ± 1.97
16694164	−57.61 ± 4.61	−12.84 ± 4.46	−1.49 ± 2.18	−1.53 ± 0.23	−17.02 ± 2.37	−3.06 ± 0.48	21.50 ± 3.16	−43.17 ± 2.78
13477729	−51.22 ± 4.96	−16.58 ± 3.27	2.32 ± 0.83	−1.11 ± 0.29	−15.49 ± 1.60	−2.23 ± 0.43	25.84 ± 2.72	−43.97 ± 2.09
36657947	−46.58 ± 2.81	−16.22 ± 3.04	1.60 ± 1.09	−0.51 ± 0.06	−15.32 ± 0.90	0.00 ± 0.01	23.40 ± 1.98	−39.53 ± 2.52
36716128	−53.39 ± 2.70	−7.03 ± 2.27	1.09 ± 0.68	−1.03 ± 0.17	−13.10 ± 0.72	−2.71 ± 0.58	17.35 ± 1.71	−47.98 ± 1.76
3325122	−49.38 ± 6.36	−11.88 ± 6.41	2.43 ± 1.87	−1.03 ± 0.46	−17.42 ± 1.31	−1.43 ± 0.77	16.48 ± 4.63	−36.53 ± 2.45
42888719	−39.14 ± 3.34	−12.85 ± 4.11	0.89 ± 0.72	−0.30 ± 0.25	−12.81 ± 0.86	−0.13 ± 0.17	20.03 ± 2.43	−33.97 ± 1.89
IP6	−68.48 ± 6.00	−32.19 ± 12.56	2.26 ± 1.82	−1.21 ± 0.48	−22.35 ± 1.53	−5.07 ± 1.46	33.41 ± 10.84	−43.33 ± 3.68
31879059	−60.16 ± 4.30	−13.68 ± 3.94	1.36 ± 1.66	−0.37 ± 0.21	−23.17 ± 1.33	−3.32 ± 0.63	20.42 ± 3.30	−41.40 ± 2.34
31966421	−56.35 ± 5.39	−20.05 ± 4.84	1.12 ± 1.12	−1.80 ± 0.42	−15.22 ± 0.81	−2.90 ± 0.64	24.30 ± 2.18	−41.80 ± 2.59
7658775	−57.55 ± 3.89	−17.07 ± 4.14	1.91 ± 0.81	−1.47 ± 0.20	−20.30 ± 1.32	−2.31 ± 0.42	30.92 ± 2.43	−49.23 ± 1.88
25665268	−33.80 ± 7.86	−15.01 ± 6.94	2.48 ± 1.58	−1.23 ± 0.48	−9.25 ± 2.06	−0.39 ± 0.58	18.20 ± 4.60	−28.59 ± 5.57
37101119	−47.54 ± 5.20	−10.53 ± 4.71	−0.64 ± 2.32	−0.66 ± 0.68	−14.42 ± 1.60	−2.27 ± 0.57	21.20 ± 2.28	−40.21 ± 2.52

^*The name of the compounds for these given compound ID is mentioned in the Supplementary File.