Table 6.

Model B CoMFA and CoMSIA analyses experimental and predicted pCC₅₀ values of the test set compounds.

		CoMFA model		CoMSIA model
Compound	Exp. pCC50	Pred. pCC50	Residual	Pred. pCC50	Residual
1	4.00	4.10	−0.10	4.10	−0.10
5	4.00	3.92	0.08	3.98	0.02
19	4.00	4.24	−0.24	4.23	−0.23
21	4.89	4.97	−0.08	4.82	0.07
30	4.00	4.40	−0.40	4.33	−0.33
34	4.70	5.00	−0.30	4.76	−0.06
36	5.22	4.80	0.42	5.18	0.04
40	4.00	4.02	−0.01	4.12	−0.12
47	5.52	5.52	0.00	5.61	−0.09
48	4.77	4.51	0.26	4.77	0.00
52	4.46	4.55	−0.09	4.34	0.13
58	4.72	4.46	0.26	4.65	0.07
66	5.00	4.59	0.41	4.76	0.24
73	4.00	4.30	−0.30	4.27	−0.27
76	4.74	4.40	0.34	4.22	0.52
82	5.04	5.05	0.00	5.29	−0.25
83	4.80	4.87	−0.07	4.97	−0.17
85	4.00	4.30	−0.30	4.43	−0.43
87	4.66	5.20	−0.54	5.13	−0.47
92	4.72	5.05	−0.33	5.23	−0.51
96	4.00	4.53	−0.53	4.42	−0.42
99	4.48	4.55	−0.07	4.21	0.27
105	4.00	4.49	−0.49	4.34	−0.34
109	4.60	4.63	−0.03	4.86	−0.26
112	4.33	4.19	0.14	3.52	0.81
116	4.00	3.89	0.11	3.95	0.05
117	4.00	4.37	−0.37	4.23	−0.23
124	4.43	4.57	−0.14	4.70	−0.27
130	4.04	4.23	−0.19	4.32	−0.28
138	4.00	4.00	0.00	3.94	0.06
150	4.05	4.08	−0.03	4.08	−0.03
155	4.00	4.18	−0.18	4.14	−0.14