Table 3.

Actual and predicted activities of the training set and the test set molecules with R1 and R2 fragment contributions.

			Fragment Contributions
Compound	Actual pIC50	Predicted pIC50	R1	R2
4	5.39	5.23	0.39	0.40
5b	4.85	4.84	0.38	0.02
6a	5.07	4.86	0.02	0.40
7a	5.85	5.49	0.65	0.40
7b	5.25	5.11	0.65	0.02
8a	5.36	5.17	0.34	0.40
8b	4.92	4.79	0.34	0.02
9	6.24	6.27	1.44	0.40
9b	6.37	5.89	1.44	0.02
11	5.33	5.24	0.40	0.40
12	6.19	5.98	1.15	0.40
13	6.33	6.16	1.32	0.40
14	5.85	5.65	0.81	0.40
16	5.32	5.10	0.26	0.40
17	5.48	5.19	0.36	0.40
18	5.74	5.60	0.76	0.40
19	5.62	5.40	0.56	0.40
20	5.38	5.19	0.36	0.40
21	4.89	4.72	-0.12	0.40
22	5.68	5.40	0.56	0.40
25	6.17	5.97	1.14	0.40
26	5.82	5.67	0.83	0.40
27	5.51	5.50	0.66	0.40
28(temp)	6.66	6.64	1.80	0.40
30a	6.48	6.44	1.60	0.40
30b	6.11	6.06	1.60	0.02
31	6.17	6.24	1.41	0.40
32	5.82	5.78	0.94	0.40
33a	4.68	4.73	-0.11	0.40
34	4.85	4.74	-0.10	0.40
35	4.52	4.44	-0.40	0.40
Test set
5a	5.27	5.22	0.38	0.40
6b	5.00	4.48	0.02	0.02
10	6.07	6.24	1.40	0.40
15	6.20	6.16	1.32	0.40
23	5.85	5.74	0.90	0.40
24	5.96	6.44	1.60	0.40
29	5.47	5.81	0.97	0.40
33b	4.72	4.35	-0.11	0.02