Table 1.

FEP based absolute binding free energy calculations for p53-MDMX inhibitors.

S.no.	PDBID/Ligand	ΔGcalculated (kcal/mol)	ΔGexperimental (kcal/mol)	IC50 (µM)	Ref.
1	3LBJ	−6.56 ± 0.387	−6.76	11.0	[21]
2	WK23	−5.90 ± 0.341	−6.05	36.0	[21]
3	2N14	−5.95 ± 0.38	−7.3 ± 0.04	7.0	[35]
4	2N0U	−10.48 ± 0.45	−8.6 ± 0.2	8.6	[35]
5	2N06	−7.20 ± 0.38	−6.7 ± 0.2	24.9	[35]

Mean absolute error: 0.816; root mean square error: 1.064; ΔG exp was calculated using IC50 values.