Table 3. Test set compounds listed with their experimental, estimated activities and error values.

Name	IC50 (nmol/L)		Errorb	Activity scalec
	Experimentala	Estimated		Experimental	Estimated
1	2.8	5	+1.8	++++	++++
2	7.7	8	+1.0	++++	++++
3	8.9	12	+1.3	++++	++++
4	18	10	−1.8	++++	++++
5	24	16	−1.5	+++	++++
6	57	30	−1.9	+++	+++
7	67	17	−3.9	+++	++++
8	78	34	−2.3	+++	+++
9	94	56	−1.7	+++	+++
10	98	110	+1.1	+++	+++
11	110	80	−1.4	+++	+++
12	220	172	−1.3	++	+++
13	225	280	+1.2	++	++
14	303	230	−1.3	++	++
15	400	630	+1.6	++	++
16	460	455	−1.0	++	++
17	482	609	+1.3	++	++
18	500	1 350	+2.7	++	++
19	510	747	+1.5	++	++
20	603	242	−2.5	++	++
21	870	120	−7.3	++	+++
22	953	1 360	+1.4	++	++
23	1 319	958	−1.4	++	++
24	1 500	900	−1.7	++	++
25	1 700	2 049	+1.2	++	+
26	1 900	1 100	−1.7	++	++
27	2 000	1 602	−1.2	+	++
28	2 200	1 898	−1.2	+	++
29	2 400	1 300	−1.8	+	++
30	2 436	3 043	+1.2	+	+
31	2 651	3 099	+1.2	+	+
32	2 700	2 800	+1.0	+	+
33	4 300	2 300	−1.9	+	+
34	4 600	2 578	−1.8	+	+
35	7 200	6 090	−1.2	+	+
36	7 270	8 300	+1.1	+	+
37	7 370	6 160	−1.2	+	+
38	8 200	7 500	−1.1	+	+
39	8 670	13 500	+1.6	+	+
40	14 900	9 800	−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, +).