Table 6.

Actual and predicted activities for the training set and the test set by HQSAR model.

Compound	Actual pIC50	Predicted pIC50
4	5.39	5.23
5b	4.85	4.84
6a	5.07	4.86
7a	5.85	5.49
7b	5.25	5.11
8a	5.36	5.17
8b	4.92	4.79
9	6.24	6.27
9b	6.37	5.89
11	5.33	5.39
12	6.19	6.21
13	6.33	6.34
14	5.85	5.77
16	5.32	5.37
17	5.48	5.51
18	5.74	5.57
19	5.62	5.63
20	5.38	5.38
21	4.89	4.92
22	5.68	5.63
25	6.17	6.10
26	5.82	5.92
27	5.51	5.42
28(temp)	6.66	6.62
30a	6.48	6.52
30b	6.11	6.14
31	6.17	6.07
32	5.82	5.96
33a	4.68	4.53
34	4.85	4.78
35	4.52	4.58
Test set
5a	5.27	5.27
6b	5.00	4.99
10	6.07	5.98
15	6.20	6.06
23	5.85	5.25
24	5.96	6.21
29	5.47	5.53
33b	4.72	4.31