Table 2.

Detailed overview of actual biological activities of training set compounds and Hypo1-predicted activities.

Compound no.	Fit value	Experimental IC50 nmol/L	Predicted IC50 nmol/L	Errora	Experimental scale	Predicted scaleb
1	9.10	1	2.5	+2.5	+++	+++
2	8.90	3	4.1	+1.4	+++	+++
3	8.44	4	12	+2.9	+++	+++
4	8.21	5	20	+4	+++	+++
5	8.80	7	5.1	-1.4	+++	+++
6	7.84	10	46	+4.6	++	++
7	7.80	68	51	-1.3	++	++
8	7.16	320	220	-1.4	++	++
9	6.38	790	1,300	+1.7	++	+
10	6.71	910	630	-1.4	++	++
11	6.22	1,600	1,900	+1.2	+	+
12	6.45	1,800	1,100	-1.6	+	+
13	6.12	2,400	2,500	+1	+	+
14	6.20	3,700	2,000	-1.8	+	+
15	6.17	3,700	2,200	-1.7	+	+
16	6.13	6,500	2,400	-2.8	+	+
17	6.21	7,100	2,000	-3.6	+	+
18	5.29	17,000	16,000	-1	+	+
19	5.30	32,000	16,000	-2	+	+

^aError, ratio of the (predicted IC₅₀ to the experimental IC₅₀ or its negative inverse if the ratio is <1). ^bActivity scale: IC₅₀ <10 nmol/L = +++ (active), 10 nmol/L ≤ IC₅₀ < 1,000 nmol/L = ++ (moderate active), IC₅₀ ≥ 1,000 = + (inactive).