Table 2.

Experimental and predicted activity of training set compounds based on Hypo1.

Compound No.	Fit Value	Experimental IC50 nM/L	Predicted IC50 nM/L	a Error	b Exp. Scale	b Pred. Scale
1	9.63	0.19	0.21	1.10	+++	+++
2	7.42	0.73	7.55	10.34	+++	+++
3	6.87	1.8	27.09	15.05	+++	+++
4	8.24	2.7	1.15	−2.36	+++	+++
5	7.33	3.5	9.40	2.69	+++	+++
6	7.66	6	4.41	−1.36	+++	+++
7	7.32	10	9.68	−1.03	+++	+++
8	7.36	17.5	8.69	−2.01	+++	+++
9	6.26	89	110.31	1.24	+++	++
10	5.74	137	364.60	2.66	++	++
11	5.75	155	357.03	2.30	++	++
12	5.77	160	339.73	2.12	++	++
13	5.52	190	606.05	3.19	++	+
14	5.78	210	331.91	1.58	++	++
15	5.62	260	482.36	1.86	++	++
16	5.38	290	827.48	2.85	++	+
17	5.75	400	352.12	−1.14	++	++
18	5.80	440	315.88	−1.39	++	++
19	5.11	2630	1566.48	−1.68	+	+
20	4.84	3530	2915.70	−1.21	+	+
21	5.18	4000	1327.90	−3.01	+	+
22	4.78	6000	3296.55	−1.82	+	+
23	5.01	7700	1946.96	−3.95	+	+
24	5.06	7800	1749.88	−4.46	+	+
25	5.53	8600	597.43	−14.40	+	+
26	4.52	9332	6062.97	−1.54	+	+
27	4.34	10,000	9094.55	−1.10	+	+

^a Error: ratio of the predicted activity (Predicted IC₅₀) to the experimental activity (Experimental IC₅₀) or its negative inverse if the ratio is <1. ^b Activity scale: IC₅₀ < 100 nM/L = +++ (active), 100 nM/L < IC₅₀ < 500 nM/L = ++ (moderate active), IC₅₀ ≥ 500 nM/L = + (inactive).