Table 2.

Binding energies of the top “natural and derivatives” compounds after re-scoring using MMGBSA.

Structure-based approach		Ligand-based approach
ZINC ID	Energy (kJ/mol)	ZINC ID	Energy (kJ/mol)
ZINC70704873	− 105,68	ZINC49181869	− 139,62
ZINC04221765	− 93,03	ZINC49181861	− 133,30
ZINC02131655	− 85,34	ZINC49181866	− 120,74
ZINC70699917	− 77,17	ZINC08829478	− 111,70
ZINC15958674	− 76,88	ZINC08792367	− 109,86