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

Table 2

Statistical parameters of top 10 pharmacophore models for BChE inhibitors generated by the HypoGen.

Hypo. number	Total cost	Cost diff.	RMSD; (Å)	Correlation; (r)	Features
Hypo1_B	112.52	54.55	0.876	0.9429	HBA, HBD, HY-Al, HY-AR, 4E
Hypo2_B	124.32	42.75	1.374	0.8464	HBA, HBD, HY-Al, RA
Hypo3_B	127.26	39.80	1.464	0.8228	HBA, HBD, HY-Al, HY-AR
Hypo4_B	130.14	36.92	1.538	0.8023	HBA, HBD, HY-Al, 2RA
Hypo5_B	130.55	36.51	1.553	0.7978	HBA, HBD, HY-Al, HY-AR, 2E
Hypo6_B	130.56	36.50	1.551	0.7988	HBA, HBD, HY-Al, HY-AR
Hypo7_B	130.89	36.18	1.560	0.7959	HBA, HBD, HY-Al, RA, 2E
Hypo8_B	131.41	35.65	1.569	0.7934	HBA, HBD, HY-Al, HY-AR
Hypo9_B	131.89	35.18	1.582	0.7895	HBA, HBD, HY-Al, HY-AR
Hypo10_B	131.94	35.12	1.573	0.7928	HBA, HBD, HY-Al, HY-AR, E

∗Null cost of top 10 score hypotheses is 167.06 bits; fixed cost is 100.39 bits; configuration cost is 15.18 bits.