Table 2.

FEP based binding free energy calculations for p53-MDM2 inhibitors.

S. No.	Complex/PDBID	IC50/Ki (nM)	ΔGcalculated a (Kcal/mol)	ΔGcorrection (Kcal/mol)	ΔGcorrected b (Kcal/mol)	∆Gexperimental (Kcal/mol)	Ref.
1	6GGN	0.08	−17.05 ± 0.33	1.04 ± 0.07	−16.01 ± 0.4	−13.76 c	[36]
2	5OC8	0.21	−14.91 ± 0.78	1.15 ± 0.08	−13.76 ± 0.86	−13.18 d	[37]
3	4ZYF	1.3	−12.89 ± 0.39	1.34 ± 0.29	−11.55 ± 0.68	−12.11 d	[38]
4	5LAZ	4	−12.57 ± 0.35	1.0 ± 0.03	−11.57 ± 0.38	−11.44 c	[39]
5	5LAY	34	−12.04 ± 0.29	0.98 ± 0.1	−11.06 ± 0.39	−10.19 c	[39]
6	5LAW	80	−11.06 ± 0.36	1.00 ± 0.03	−10.06 ± 0.39	−9.68 c	[39]
7	WK298	109	−10.885 ± 0.33	1.15 ± 0.08	−9.73 ± 0.41	−9.49 d	[21]
8	3TJ2	300	−11.64 ± 0.39	1.028 ± 0.09	−10.64 ± 0.48	−8.89 d	[40]
9	4MDN	600	−9.79 ±0.40	1.19 ± 0.18	−8.6 ± 0.58	−8.47 d	[41]
10	5LAV	819	−15.80 ± 0.25	1.15 ± 0.08	−14.65 ± 0.33	−8.29 c	[39]
11	4MDQ	900	−12.52 ± 0.42	1.66 ± 0.18	−10.86 ± 0.6	−8.24 d	[41]
12	3LBK	916	−10.49 ± 0.28	1.12 ± 0.03	−9.37 ± 0.31	−8.22 d	[21]
13	4JV7	1000	−14.56 ± 0.29	1.42 ± 0.18	−13.14 ± 0.47	−8.63 c	[42]
14	4JV9	1800	−15.73 ± 0.29	1.62 ± 0.27	−14.11 ± 0.56	−8.27 c	[42]

Mean absolute error: ^a 3.08, ^b 1.95; root mean square error ^a 3.80, ^b 2.83; ^c ΔG_experimental was calculated using IC₅₀ and ^d ΔG_experimental was calculated using K_i values. The standard error in correction term is derived from standard error of the mean (Table S3).