Table 4.

Relative weights of the energies,${\left[i\right]}_{\text{protein}}^{\text{sol}}$, originating from the simulations with different starting structures, i, contributing to the total energy in Model 8

Compound	Pose N_1 1	Pose N_1 2	Pose N_1 3	Pose N_2	Pose S_1	Pose S_2
TH1	0.0042	0.24	0.74	0.014	—∗	—∗
TH2	0.17	0.23	0.054	0.54	—∗	—∗
TH3	0†	0.0025	0.011	0.98	—∗	—∗
TH4	0.97	0.0067	0.025	—∗	—∗	—∗
TH5	0.17	0.80	0.035	—∗	—∗	—∗
TH6	0.0085	0.91	0.047	—∗	0.034	—∗
TH7	0.017	0†	0.0040	—∗	—∗	0.94
TH8	0.0087	0.60	0.041	0.34	0.0098	—∗
TH9	0.11	0.54	0.35	—∗	—∗	—∗
TH10	0†	0.95	0.0010	—∗	0.048	—∗
TH11	0.57	0.022	0.41	—∗	—∗	—∗
TH12	0.41	0.026	0.56	—∗	—∗	0.0059

^∗Conformation is not included in the energy calculation.

^†Relative weight <0.001.