Table 2. Comparison of the ML Outcome and Available Experiments^a.

N0	ChEMBL ID	ΔGML	ΔGEXPb
1	CHEMBL89354	–13.77	–15.6566
2	CHEMBL87098	–13.75	–15.1666
3	CHEMBL315634	–13.02	–12.8866
4	CHEMBL208599	–12.89	–14.4967
5	CHEMBL140476	–12.77	–14.3568
6	CHEMBL3958859	–12.75	–16.7469
7	CHEMBL3785269	–12.40	–12.8070
8	CHEMBL3786448	–12.39	–12.4370
9	CHEMBL3787223	–12.34	–12.2970
10	CHEMBL3786719	–12.31	–12.5270
11	CHEMBL3786442	–12.27	–12.2070
12	CHEMBL86868	–12.16	–11.8066
13	CHEMBL3786873	–12.13	–12.1570
14	CHEMBL3787502	–11.85	–12.2970
15	CHEMBL3786516	–11.83	–12.5670

^aThe unit of energy is of kcal mol^–1.

^bThe experimental binding free energy ΔG_EXP, which was calculated from the reported association constant⁶⁶⁻⁷⁰ via the formula ΔG_EXP = RT ln(k_i), where R is the gas constant, T is the absolute temperature, and k_i is the association constant.