Skip to main content
. 2018 May 16;23(5):1191. doi: 10.3390/molecules23051191

Table 3.

Experimental and predicted pEC50 and residual values for analyzed compounds according to CoMFA and CoMSIA.

CoMFA CoMSIA
Molecule Experimental pEC50 Predicted pEC50 Residual Predicted pEC50 Residual
1 t 6.538 6.263 0.27 6.435 0.10
2 6.745 6.760 −0.02 6.743 0.00
3 6.553 6.532 0.02 6.552 0.00
4 6.602 6.610 −0.01 6.596 0.01
5 6.482 6.494 −0.01 6.496 −0.01
6 t 6.553 6.811 −0.26 6.444 0.11
7 5.602 5.559 0.04 5.635 −0.03
8 t 5.018 4.969 0.05 4.646 0.37
9 6.187 6.205 −0.02 6.197 −0.01
10 t 6.745 6.761 −0.02 6.651 0.09
11 t 6.854 7.136 −0.28 6.830 0.02
12 6.886 6.893 −0.01 6.965 −0.08
13 6.569 6.667 −0.10 6.721 −0.15
14 t 6.721 6.707 0.01 6.826 −0.10
15 6.585 6.601 −0.02 6.569 0.02
16 7.208 7.144 0.06 6.953 0.26
17 6.553 6.530 0.02 6.632 −0.08
18 t,a 6.301 5.853 0.45 6.601 −0.30
19 5.699 5.636 0.06 5.613 0.09
20 4.921 5.049 −0.13 4.908 0.01
21 3.886 3.794 0.09 3.894 −0.01
22 5.032 5.157 −0.13 4.980 0.05
23 t,a 5.721 6.157 −0.44 5.908 −0.19
24 6.357 6.362 −0.01 6.549 −0.19
25 5.854 5.818 0.04 5.979 −0.13
26 6.328 6.331 0.00 6.345 −0.02
27 6.292 6.269 0.02 6.303 −0.01
28 6.398 6.288 0.11 6.404 −0.01
29 6.569 6.604 −0.04 6.605 −0.04
30 6.553 6.601 −0.05 6.534 0.02
31 6.469 6.539 −0.07 6.403 0.07
32 7.000 6.984 0.02 6.964 0.04
33 7.000 6.921 0.08 6.904 0.10
34 t 6.569 6.244 0.32 6.539 0.03
35 6.796 6.835 −0.04 6.710 0.09
36 6.699 6.696 0.00 6.572 0.13
37 t 6.638 6.503 0.14 6.448 0.19
38 6.638 6.570 0.07 6.601 0.04
39 6.770 6.781 −0.01 6.902 −0.13
40 t,b 6.495 6.678 −0.18 6.910 −0.42
41 t,b 6.187 6.390 −0.20 6.718 −0.53

t Test set compounds; a CoMFA outliers; b CoMSIA outliers.