TABLE 4

Observed and predicted IC₅₀ values of training set compounds for the quantitative pharmacophore model

No.	Name	Activity (IC₅₀)		Error^{^a}	Fit Value
No.	Name	Observed	Predicted	Error^{^a}	Fit Value
		μM
1	Fluvoxamine^{^b}	11.00	9.17	1.20	5.24
2	Sertraline^{^b}	13.54	16.60	1.23	4.98
3	Paroxetine^{^b}	22.46	35.46	1.58	4.65
4	Phenylbutylamine	27.65	22.86	1.21	4.85
5	Fluoxetine^{^b}	28.39	22.35	1.27	4.86
6	Harmaline	39.10	18.36	2.13	4.94
7	Norharmanium	44.20	105.78	2.39	4.18
8	Harmalan	46.00	64.21	1.40	4.40
9	Harmine	48.60	19.15	2.54	4.92
10	Citalopram^{^b}	116.67	583.18	5.00	3.44
11	Phenformin^{^c}	245.00	583.52	2.38	3.44
12	Buformin^{^c}	1500.00	366.03	4.10	3.64
13	Aniline	>10,000^{^d}	11,198.90	1.79	2.16

↵a The error represents the ratio of the predicted activity to the observed activity or its inverse if the ratio is less than 1.
↵b IC₅₀ data are from Zhou et al. (2007a).
↵c IC₅₀ data are from Zhou et al. (2007c).
↵d Used a putative IC₅₀ of 20,000 μM in the pharmacophore generation.