Table 1. Results for Protein-Ligand Binding Free Energy Estimation Using Different MT-Based Protocols.

MT protocols	Pearson’s R	Kendall’s τ	MAE (kcal/mol)
cMD-MT-amber	0.66	0.49	2.10
cMD-MT-garf	0.70	0.52	1.68
CHMC-cMD-MT-amber	0.66	0.49	2.10
CHMC-cMD-MT-garf	0.71	0.52	1.67