Table 2. Binding free energies of the inhibitors upon complex formation with BACE-1.

All energies are reported in kcal/mol.

	ΔG°ref, pH (pH 4.5)	ΔG° (pH 7)	ΔΔG°pH7-ref	ΔG° (pH 10)	ΔΔG°pH10-ref
2B8L	-9.1 [99]	-6.6	2.5	-1.3	7.8
2P4J	-12.3 [99]	-8.7	3.6	-4.0	8.3
2G94	-13.1 [100]	-9.4	3.7	-4.9	8.2
2IRZ	-10.1 [101]	-6.1	4.0	-2.6	7.5
2FDP	-10.4 [102]	-5.3	5.1	0.4	10.8