Table 5.

Ensemble docking results for the reference ligands against the four AChE conformations. The binding poses selected according to the ensemble docking strategy (i.e., the AChE conformation that provides the lowest XP Score pose) are highlighted in bold, achieving 100% of success rate when considering RMSD ≤ 2.0 Å.

Reference Ligand	1ZGC		1Q84		2CKM		4EY7
	Score	RMSD	Score	RMSD	Score	RMSD	Score	RMSD
1ZGC	−18.873	1.411	−18.553	1.515	−18.989	1.618	−17.273	12.382
1Q84	−18.246	1.439	−19.085	0.833	−12.208	4.773	−11.546	6.852
2CKM	−17.954	4.255	−16.969	3.608	−20.525	1.234	−13.255	5.905
4EY7	−11.136	2.436	−10.064	3.250	−12.575	4.235	−17.941	0.594
Success Rate	50%		50%		50%		25%