Table 2. Mapping of Active Literature-Derived Test Set Compounds into the Restrictive and the Partial Query Pharmacophore Models.

compd	IC50 [μM]	fit valuea restrictive model	fit value partial query model
10	5.1	0.00	0.00
11	0.06	1.56	3.53
12	2.6	0.00	1.50
13	0.9	0.00	1.60
14	0.06	0.00	2.32
15	3.9	0.00	1.67
16	0.007	4.06	4.26
17	1.7	0.00	3.23
18	0.07	0.00	2.05
19	1.3	0.00	2.89

^aThe fit value is a quantitative metric, that indicates how well the chemical functions of the ligand geometrically map the features of the pharmacophore model. The maximum fit value for the reported models was 6 (each feature had a weight of 1).