Table 3.

AutoDock 4.2 validation results for different holo PDB structures of intended CNS targets

Drug/No.	PDB ID	Resolution of PDB structure (Å)	Number of GA runs	No. of conformationsin top-ranked cluster	Maximum No. of energy eval.	RMSD from Reference (Å)
Citalopram
1	5I6X	3.14	50	49	2.5 × 106	1.58
2	5I71	3.15	50	49	2.5 × 106	0.90
3	5I73	3.24	50	50	2.5 × 106	0.82
Donepezil
1	4M0E	2.00	50	50	2.5 × 106	0.55
2	5HF9	2.20	50	50	2.5 × 106	1.92
3	4EY7	2.35	50	47	2.5 × 106	0.46