Table 2:

Comparison of binding free energy ΔF_binding^a of the four guests calculated using the DeepBAR method, the PMF based method and the MM/GBSA method.

guest	DeepBAR	PMF			MM/GBSA
		97 windowsb	49 windows	33 windows
GI	−12.63±0.25	−12.76±0.27	−12.74±0.42	−13.47±1.83	−3.97±0.19
GII	−14.82±0.28	−15.29±0.09	−14.90±0.47	−14.69±4.64	−6.53±0.15
GIII	−27.65±0.15	−27.57±0.13	−27.32±0.60	−26.81±0.80	−20.61±0.16
GIV	−29.87±0.21	−30.61±0.32	−31.26±0.64	−29.26±0.67	−22.65±0.14

^aStandard deviations are computed using three independent repeats and the unit of free energy is kcal/mol;

^bThe PMF method with n windows means it samples from 2 end states and n − 2 intermediate states.