Table 3.

Model A CoMFA and CoMSIA analyses experimental and predicted pEC₅₀ values of the training set compounds.

		CoMFA model		CoMSIA model
Compound	Exp. pEC50	Pred. pEC50	Residual	Pred. pEC50	Residual
2	4.66	4.94	−0.28	4.247	0.41
9	5.05	5.28	−0.23	5.211	−0.16
11	5.30	5.05	0.25	5.375	−0.08
12	4.70	4.68	0.02	4.544	0.16
14	4.12	4.17	−0.04	4.058	0.06
15	4.40	4.18	0.22	4.049	0.35
21	4.60	4.78	−0.18	4.745	−0.15
23	4.92	5.05	−0.13	5.143	−0.22
25	4.40	4.71	−0.31	4.422	−0.02
27	4.70	4.64	0.06	4.968	−0.27
29	5.15	5.09	0.06	4.703	0.45
30	4.00	4.07	−0.07	4.12	−0.12
31	5.00	5.12	−0.12	4.838	0.16
44	5.15	4.85	0.30	5.289	−0.14
100	5.15	4.97	0.18	5.154	0.00
102	4.20	3.96	0.24	4.135	0.07
114	6.15	6.56	−0.41	6.441	−0.29
115	5.64	5.66	−0.02	6.116	−0.48
116	6.15	6.46	−0.31	6.535	−0.39
117	6.15	5.87	0.28	6.084	0.07
118	6.52	6.78	−0.26	6.532	−0.01
119	6.82	7.08	−0.26	7.064	−0.24
120	7.52	6.98	0.54	6.798	0.72
122	7.22	6.98	0.25	6.798	0.42
123	7.00	6.90	0.10	6.772	0.23
124	6.05	6.26	−0.21	6.421	−0.37
125	7.30	7.22	0.08	6.923	0.38
126	7.70	7.54	0.16	7.45	0.25
127	5.00	5.32	−0.32	5.906	−0.91
128	5.15	4.69	0.46	5.562	−0.41
129	5.72	5.54	0.18	5.307	0.41
131	5.05	5.07	−0.02	5.098	−0.05
132	4.96	4.80	0.16	4.798	0.16
133	4.64	4.87	−0.23	4.641	0.00
134	5.74	5.67	0.07	5.314	0.43
136	5.92	5.99	−0.07	5.756	0.16
138	5.82	5.77	0.05	5.624	0.20
139	6.15	5.68	0.47	5.852	0.30
140	5.92	5.71	0.21	5.909	0.01
141	7.00	7.12	−0.12	7.34	−0.34
143	6.40	6.56	−0.16	6.023	0.38
145	6.22	6.42	−0.20	6.017	0.20
146	6.00	6.08	−0.08	6.144	−0.14
149	5.60	5.02	0.59	5.453	0.15
150	5.70	5.28	0.42	5.356	0.34
151	4.96	5.14	−0.18	5.573	−0.61
152	4.00	4.73	−0.73	4.64	−0.64
153	4.00	4.39	−0.39	4.502	−0.50
155	4.70	5.00	−0.30	4.907	−0.21
156	5.60	5.52	0.08	5.113	0.49