TABLE 2.

Actual and estimated efficacy of the test set molecules based on the Hypogen1 model.

Compound no.	Exp. IC50 μM	Predicted IC50 μM	Fit value	Error	Experimental scale	Predicted scale
1	0.00036	0.000896414	11.3757	2.49004	+++	+++
2	0.00049	0.000209471	12.0071	−2.33923	+++	+++
3	0.021	0.00797192	10.4266	−2.63425	+++	+++
4	0.031	0.019866	10.0301	−1.56046	+++	+++
5	0.04	0.0582672	9.56278	1.45668	+++	+++
6	0.072	0.0672314	9.50063	−1.07093	+++	+++
7	0.084	0.147936	9.15812	1.76117	+++	++
8	0.116	0.169831	9.09818	1.46406	++	++
9	0.12	0.584101	8.56171	4.86751	++	++
10	0.18	0.171855	9.09304	−1.04739	++	++
11	0.25	0.787807	8.43178	3.15123	++	++
12	0.4	0.647081	8.51724	1.6177	++	++
13	0.43	0.148644	9.15605	−2.89282	++	++
14	0.563	1.40413	8.18079	2.49401	++	++
15	0.62	0.291697	8.86327	−2.12549	++	++
16	0.66	0.543583	8.59293	−1.21417	++	++
17	0.67	0.902735	8.37264	1.34734	++	++
18	0.83	0.390716	8.73634	−2.12431	++	++
19	0.84	0.705346	8.4798	−1.1909	++	++
20	0.872	0.302548	8.84741	−2.88219	++	++
21	0.89	0.304132	8.84514	−2.92636	++	++
22	0.95	1.05843	8.30354	1.11414	++	++
23	0.99	0.278074	8.88404	−3.5602	++	++
24	1.02	4.48861	7.67609	4.4006	++	+
25	1.04	1.41841	8.1764	1.36386	++	++
26	1.13	0.560729	8.57945	−2.01523	++	++
27	1.44	1.44555	8.16817	1.00385	++	++
28	1.54	2.29464	7.96749	1.49003	++	++
29	1.69	0.466732	8.65913	−3.62092	++	++
30	1.76	1.66113	8.1078	−1.05952	++	++
31	1.83	0.370472	8.75944	−4.93964	++	++
32	1.89	2.79708	7.8815	1.47994	++	++
33	2.37	0.58676	8.55974	−4.03913	++	++
34	2.76	2.11978	8.00191	−1.30202	++	++
35	2.96	9.16837	7.36591	3.09742	++	+
36	8.53	2.35434	7.95633	−3.6231	+	++
37	8.95	2.32546	7.96169	−3.8487	+	++
38	9.25	2.76764	7.88609	−3.3422	+	++