Table 2.

Mean binding energies and their standard sample deviations for 14–25 in hTRL4/MD2 (PDB ID: 4G8A) estimated by MM/PBSA method from 10 ns MD simulations.

Compound	Predicted Binding Energy (kcal/mol)	Compound	Predicted Binding Energy (kcal/mol)
14	−23.454 ± 5.368	20	−19.255 ± 4.028
15	−20.059 ± 6.248	21	−19.344 ± 6.022
16	−21.144 ± 4.535	22	−21.381 ± 4.511
17	−22.874 ± 3.929	23	−18.090 ± 3.767
18	−21.288 ± 3.531	24	−23.696 ± 2.684
19	−20.495 ± 4.284	25	−18.361 ± 2.846