Table 7 Experimental activities (EA, − log IC50) and predicted activities (PA) and residual values for analyzed compounds according to CoMFA and CoMSIA
Compd | EA | CoMFA | CoMSIA | ||
|---|---|---|---|---|---|
PA | Residual | PA | Residual | ||
1 | 5.082 | 5.048 | 0.034 | 5.096 | − 0.014 |
2 | 5.490 | 5.475 | 0.015 | 5.495 | − 0.005 |
3 | 5.262 | 5.264 | − 0.002 | 5.249 | 0.013 |
4t | 3.389 | 4.173 | − 0.784 | 4.347 | − 0.958 |
5 | 3.447 | 3.415 | 0.032 | 3.482 | − 0.035 |
6 | 3.166 | 3.195 | − 0.029 | 3.129 | 0.037 |
7 | 5.658 | 5.553 | 0.105 | 5.600 | 0.058 |
8 | 6.444 | 6.456 | − 0.012 | 6.444 | 0.000 |
9 | 7.131 | 7.227 | − 0.096 | 7.149 | − 0.018 |
10t | 5.745 | 5.449 | 0.296 | 5.183 | 0.562 |
11 | 5.222 | 5.265 | − 0.043 | 5.211 | 0.011 |
12t | 5.229 | 5.335 | − 0.106 | 5.408 | − 0.179 |
13 | 5.155 | 5.208 | − 0.053 | 5.208 | − 0.053 |
14 | 5.208 | 5.148 | 0.06 | 5.183 | 0.025 |
15 | 4.342 | 4.389 | − 0.047 | 4.364 | − 0.022 |
16 | 7.847 | 7.779 | 0.068 | 7.857 | − 0.011 |
17 | 6.222 | 6.254 | − 0.032 | 6.221 | 0.001 |