Table 2. Experimental and estimated IC₅₀ values of the training set compounds based on best pharmacophore hypothesis Hypo1.

Name	IC50 (nmol/L)		Errorb	Activity scalec
	Experimentala	Estimated		Experimental	Estimated
1	0.52	0.31	−1.7	++++	++++
2	1.9	7.5	+3.9	++++	++++
3	7.2	14	+1.9	++++	++++
4	19	44	+2.3	++++	+++
5	30	81	+2.7	+++	+++
6	46	60	+1.3	+++	+++
7	83	140	+1.7	+++	+++
8	122	110	−1.1	+++	+++
9	192	360	+1.9	+++	++
10	288	190	−1.5	++	+++
11	350	360	+1.0	++	++
12	430	270	−1.6	++	++
13	555	230	−2.4	++	++
14	606	320	−1.9	++	++
15	789	770	−1.0	++	++
16	974	1100	+1.1	++	++
17	1131	710	−1.6	++	++
18	1640	560	−2.9	++	++
19	2171	3300	+1.5	+	+
20	2470	3800	+1.5	+	+
21	3000	3400	+1.1	+	+
22	4610	3800	−1.2	+	+
23	6252	3700	−1.7	+	+
24	7500	4390	−1.7	+	+
25	8140	6900	−1.2	+	+
26	13800	9200	−1.5	+	+

^a References^{1,2,5,9,16,17,18}.

^b Positive value indicates that the estimated IC₅₀ is higher than the experimental IC₅₀; negative value indicates that the estimated IC₅₀ is lower than the experimental IC₅₀.

^c Activity scale: IC₅₀<20 nmol/L (Most active, ++++); 20≤IC₅₀<200 nmol/L (Active, +++); 200≤IC₅₀<2000 nmol/L (Moderately active, ++); ≥2000 nmol/L (Inactive, +).