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

Table 3

Experimental and predicted IC₅₀ values of the AChEIs in training set.

S. number	Actual IC50 (nM)	Predicted; IC50 (nM)	Error	Fit value	Exptl. scale	Predicted scale
1.	0.30	0.64	2.14	6.70	+++	+++
2.	0.32	1.33	4.16	6.38	+++	+++
3.	0.56	0.53	−1.05	6.78	+++	+++
4.	0.72	0.61	−1.19	6.73	+++	+++
5.	0.82	1.30	1.59	6.39	+++	+++
6.	1.20	1.13	−1.06	6.45	+++	+++
7.	1.76	2.76	1.57	6.07	+++	+++
8.	1.80	17.81	9.89	5.26	+++	+++
9.	2.80	5.30	1.89	5.78	++	+++
10.	4.0	2.05	−1.95	6.20	+++	+++
11.	5.7	55.01	9.65	4.77	+++	++
12.	8.0	13.72	1.72	5.37	+++	+++
13.	10.9	10.81	−1.01	5.47	+++	+++
14.	11.7	2.42	−4.84	6.13	+++	+++
15.	14.0	33.28	2.38	4.99	+++	+++
16.	21.8	20.18	−1.08	5.20	+++	+++
17.	29.3	51.36	1.75	4.80	+++	++
18.	42	14.69	−2.86	5.34	+++	+++
19.	70	61.08	−1.15	4.72	++	++
20.	100	89.73	−1.11	4.56	++	++
21.	170	36.87	−4.61	4.94	++	+++
22.	250	21.11	−11.84	5.18	++	+++
23.	1,610	92.01	−17.50	4.54	++	++
24.	2,820	43470.30	15.42	1.87	+	+
25.	6,250	9215.51	1.47	2.54	+	+
26.	40,000	88732.50	2.22	1.56	+	+
27.	138,000	43529.00	−3.17	1.87	+	+
28.	360,000	139736.00	−2.58	1.36	+	+
29.	594,000	748966.00	1.26	0.63	+	+
30.	1,050,000	522681.00	−2.01	0.79	+	+