Table 5. Bioactivity residuals¹ between observed and predicted bioactivity values generated with the CoMFA and CoMSIA models.

		CoMFA		CoMSIA
Compound Index2	Observed Bioactivity2 (pIC50)	Predicted pIC50	Residual	Predicted pI50	Residual
4	6.47	6.56	−0.09	6.50	−0.03
5	7.55	7.53	0.02	7.60	−0.05
6	7.72	7.73	−0.01	7.79	−0.07
8	7.82	7.85	−0.03	7.87	−0.05
9	7.89	7.91	−0.02	7.86	0.03
22	4.96	5.00	−0.04	5.14	−0.18
23	5.20	4.81	0.39	4.73	0.47
25	6.14	6.19	−0.05	6.05	0.09
26	6.68	6.71	−0.03	6.68	0
27	7.55	7.39	0.16	7.42	0.13
29	7.74	7.90	−0.16	7.87	−0.13
31	8.62	8.63	−0.01	8.46	0.16
32	8.68	8.79	−0.11	8.59	0.09
33	8.66	8.53	0.13	8.41	0.25
35	8.30	8.46	−0.16	8.42	−0.12
36	6.54	6.88	−0.34	6.90	−0.36
37	7.09	7.28	−0.19	7.20	−0.11
38	8.03	7.69	0.34	7.76	0.27
41	8.10	8.18	−0.08	8.22	−0.12
42	8.07	8.43	−0.36	8.65	−0.58
44	9.60	9.38	0.22	9.25	0.35
45	9.46	9.46	0	9.43	0.03
46	9.35	9.50	−0.15	9.34	0.01
47	8.62	8.87	−0.25	8.84	−0.22
48	7.34	7.32	0.02	7.43	−0.09
49	7.89	7.69	0.20	7.97	−0.08
50	8.66	7.93	0.73	8.02	0.64
51	8.74	8.50	0.24	8.46	0.28
52	8.19	8.19	0	8.41	−0.22
53	8.64	8.54	0.10	8.66	−0.02
57	9.40	9.44	−0.04	9.32	0.08
58	8.68	8.91	−0.23	9.06	−0.38
59	6.82	7.31	−0.49	7.15	−0.33
60	7.54	7.76	−0.22	7.69	−0.15
61	7.85	7.94	−0.09	7.73	0.12
62	8.21	8.37	−0.16	8.49	−0.28
63	8.08	8.22	−0.14	8.18	−0.10
64	8.64	8.44	0.20	8.77	−0.13
65	9.10	9.09	0.01	9.07	0.03
66	9.19	9.37	−0.18	9.36	−0.17
68	9.82	9.50	0.32	9.47	0.35
69	9.46	8.90	0.56	8.84	0.62
28*	7.55	7.07	0.48	6.85	0.70
30*	8.08	7.96	0.12	7.78	0.30
34*	8.31	8.75	−0.44	8.57	−0.26
39*	8.07	7.91	0.16	7.84	0.23
40*	8.46	8.28	0.18	8.35	0.11
43*	9.37	9.09	0.28	9.13	0.24
54*	9.57	9.12	0.45	9.35	0.22
55*	9.70	9.27	0.43	9.30	0.40
56*	9.60	9.48	0.12	9.63	−0.03
67*	9.46	9.50	−0.04	9.40	0.06

¹Residual = observed pIC₅₀-predicted pIC₅₀.

²Ligands and corresponding experimental bioactivity values were adopted from [30; Sit 2010].

*: test set