Table 11.

Affinity energy values and energy components. ΔE_vdW, Van der Waals contributions; ΔE_ele, electrostatic contributions; ΔG_GB, polar contributions; ΔG_np, non-polar contributions; ΔG_bind, affinity energy.

Ligand	Terms
	ΔEvdW	ΔEele	ΔGGB	ΔGNP	ΔGbind
Regadenoson	−51.85 ± 0.18	−20.22 ± 0.37	59.03 ± 0.22	−33.02 ± 0.01	−46.06 ± 0.25
UK-432097	−49.78 ± 0.23	−31.63 ± 0.44	41.03 ± 0.32	−11.23 ± 0.01	−51.61 ± 0.28
ZINC00000416	−47.88 ± 0.15	−23.78 ± 0.24	36.43 ± 0.14	−6.84 ± 0.01	−42.07 ± 0.19
10002403	−48.16 ± 0.20	−21.59 ± 0.32	35.70 ± 0.24	−6.50 ± 0.01	−40.55 ± 0.25
5193875	−48.62 ± 0.15	−7.92 ± 0.21	23.69 ± 0.15	−7.51 ± 0.01	−40.36 ± 0.18
6942649	−28.31 ± 0.15	−23.15±0.31	24.51 ± 0.39	−6.44 ± 0.01	−33.39 ± 0.22
7928320	−45.57 ± 0.18	−33.31 ± 0.43	46.36 ± 0.31	−6.44 ± 0.01	−38.96 ± 0.20
ZINC04257548	−49.83 ± 0.19	−42.54 ± 0.55	58.17 ± 0.37	−7.15 ± 0.01	−41.35 ± 0.22