Table 5.

Variations and ranges of binding free energy differences (kcal mol⁻¹), compared with the averaged MBAR errors, from 30 replicas of 4‐ns FEP+ calculations. Standard deviations in parentheses

Protein	Ligand pair	Average	Range from 30 replicas	σ MBAR
BRD4	02–03	−2.64 (0.15)	−3.02 to −2.38 (0.64)	0.08
	03–06	−1.20 (0.27)	−1.80 to −0.69 (1.11)	0.12
	08–09	1.44 (0.16)	0.98 to 1.71 (0.73)	0.09
	13–14	−0.70 (0.30)	−1.35 to −0.12 (1.23)	0.11
	14–15	0.26 (0.10)	0.14 to 0.47 (0.33)	0.04
MCL1	02–32	−1.11 (0.95)	−3.44 to 0.50 (3.94)	0.31
	08–18	−3.79 (0.23)	−4.21 to −3.09 (1.12)	0.07
	16–34	0.80 (0.11)	0.53 to 1.06 (0.53)	0.05
	32–38	−3.15 (0.54)	−4.30 to −2.09 (2.21)	0.19
	35–12	1.67 (0.34)	0.95 to 2.27 (1.32)	0.07
TYK2	01–03	0.85 (0.28)	0.36 to 1.58 (1.22)	0.12
	01–08	1.96 (0.17)	1.49 to 2.22 (0.73)	0.10
	01–10	3.40 (0.23)	2.90 to 3.89 (0.99)	0.11
	06–11	−3.31 (0.17)	−3.79 to −2.90 (0.89)	0.08
	06–15	−1.58 (0.17)	−1.94 to −1.21 (0.73)	0.08