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

Table 4

Experimental and predicted IC₅₀ values of BChE inhibitors in the training set.

S. number	Actual; IC50 (nM)	Estimate; IC50 (nM)	Error	Fit value	Exptl. scale	Predicted scale
17.	3.3	1	−3.3	9.53	+++	+++
31.	4.9	7.4	1.5	8.66	+++	+++
32.	7.5	20	2.7	8.22	+++	+++
2.	16	65	4	7.72	+++	+++
33.	24.5	53	2.1	7.81	+++	+++
34.	38.3	94	2.4	7.56	+++	+++
35.	41.5	78	1.9	7.64	+++	+++
1.	48	48	−1	7.85	+++	+++
36.	65	39	−1.7	7.94	+++	+++
37.	72	41	−1.8	7.92	+++	+++
8.	81	100	1.3	7.52	+++	+++
38.	100	84	−1.2	7.6	+++	+++
4.	110	160	1.5	7.32	++	++
39.	136	160	1.2	7.32	++	++
9.	200	160	−1.3	7.34	++	++
40.	320	250	−1.3	7.14	++	++
41.	529	870	1.6	6.59	++	++
24.	800	640	−1.2	6.72	++	++
42.	1270	850	−1.5	6.6	++	++
26.	1800	5100	2.8	5.82	+	+
25.	2600	16000	5.9	5.34	+	+
43.	4650	2600	−1.8	6.11	+	+
44.	29500	14000	−2.1	5.38	+	+
29.	64000	15000	−4.3	5.36	+	+
45.	269000	15000	−18	5.35	+	+