Table 4.

Experimental and predicted activities with their residuals by CoMFA and CoMSIA analyses of the training set.

n.	CoMFA		CoMSIA
	Experimental	Predicted	Predicted
	pIC50	pIC50	Residual	pIC50	Residual
1	5.706	5.553	0.153	5.646	0.060
2	6.286	6.296	−0.010	6.172	0.114
3	5.870	5.948	−0.078	5.781	0.089
4	5.480	5.888	−0.408	5.814	−0.334
6	5.979	5.365	0.614	5.421	0.558
9	5.202	5.275	−0.073	5.074	0.128
10	5.963	6.200	−0.237	6.199	−0.236
11	6.218	6.191	0.027	6.135	0.083
12	6.650	6.276	0.374	6.330	0.320
13	6.292	6.065	0.227	5.849	0.443
14	5.910	5.870	0.040	5.842	0.068
15	6.465	6.487	−0.022	6.363	0.102
16	5.674	5.927	−0.253	5.787	−0.113
18	5.484	5.473	0.011	5.589	−0.105
19	5.238	5.102	0.136	5.579	−0.341
20	5.550	5.615	−0.065	5.625	−0.075
21	6.047	6.015	0.032	6.226	−0.179
22	5.349	5.544	−0.195	5.754	−0.405
24	6.668	6.571	0.097	6.474	0.194
25	5.870	6.034	−0.164	5.832	0.038
26	5.777	5.929	−0.152	6.416	−0.639
27	6.606	6.586	0.02	6.498	0.108
28	5.979	5.981	−0.002	5.676	0.303
29	5.455	5.471	−0.016	5.562	−0.107
30	5.421	5.473	−0.052	5.604	−0.183
32	6.656	6.366	0.290	6.297	0.359
33	6.111	6.366	−0.255	6.297	−0.186
35	5.740	5.706	0.034	6.068	−0.328
37	5.886	5.934	−0.048	5.864	0.022
38	5.857	5.828	0.029	5.763	0.094
39	6.924	6.826	0.098	6.785	0.139
40	6.642	6.826	−0.184	6.785	−0.143
41	6.939	7.009	−0.070	6.951	−0.012
42	7.092	7.032	0.060	6.916	0.176
43	6.987	7.012	−0.025	7.008	−0.021
46	7.051	6.950	0.101	7.130	−0.079
47	7.222	7.325	−0.103	7.126	0.096
48	6.780	6.763	0.017	6.881	−0.101
50	6.830	6.776	0.054	6.842	−0.012
51	6.658	6.648	0.010	6.806	−0.148
52	6.577	6.547	0.030	6.429	0.148
53	6.279	6.328	−0.049	6.298	−0.019
54	6.256	6.328	−0.072	6.298	−0.042