Dual Binding Site and Selective Acetylcholinesterase Inhibitors Derived from Integrated Pharmacophore Models and Sequential Virtual Screening

Table 1

Statistical parameters of top 10 pharmacophores for AChEIs generated by the HypoGen.

Hypo. number	Total cost	Cost diff.	RMSD; (Å)	Correlation; (r)	Features
Hypo1_A	131.75	217.25	1.046	0.9664	HBD, 2HY-AR, RA, E6
Hypo2_A	144.56	204.43	1.389	0.9399	HBD, 2HY-AR, RA, E6
Hypo3_A	158.68	190.31	1.697	0.9089	HBD, HY-Al, HY-AR, RA, E4
Hypo4_A	160.67	188.32	1.739	0.9039	HBD, 2HY-AR, RA, E5
Hypo5_A	160.92	188.07	1.755	0.9021	HBD, HY-Al, HY-AR, RA, E2
Hypo6_A	162.29	186.71	1.740	0.9041	HBD, HY-AR, RA, E4
Hypo7_A	162.96	186.03	1.785	0.8985	HBD, HY-AR, RA, E5
Hypo8_A	163.94	185.06	1.809	0.8957	HBD, HY-AR, RA, E4
Hypo9_A	166.92	182.07	1.859	0.8895	HBD, HY-AR, RA, E4
Hypo10_A	167.07	181.92	1.864	0.8888	HBD, HY-AR, RA, E4

Null cost of top 10 score hypotheses is 348.99 bits; fixed cost is 114.68 bits; configuration cost is 12.65 bits. Abbreviations used for features are as follows: HBD: H-bond donor; HY-AR: hydrophobic aromatic; RA: ring aromatic; HY: hydrophobic; E: excluded volumes.