Table 5.
Statistical parameters of CoMSIA models
| Model | Descriptors | R2LOO(Q2)/ONC | R2ncv/SEEncv | F value | R2m (overall) | R2pred |
|---|---|---|---|---|---|---|
| 1 | S, D and A | 0.661/1 | 0.802/0.238 | 88.968 | 0.7763 | 0.7092 |
| 2 | S, H and A | 0.718/3 | 0.974/0.091 | 245.649 | 0.8182 | 0.5971 |
| 3 | E, D and H | 0.674/1 | 0.807/0.235 | 91.854 | 0.7748 | 0.7219 |
| 4 | E, A and H | 0.683/1 | 0.807/0.234 | 92.100 | 0.7729 | 0.7174 |
| 5 | S, E and H | 0.692/3 | 0.963/0.108 | 173.486 | 0.8248 | 0.6131 |
| 6 | S, E and A | 0.743/3 | 0.972/0.094 | 230.975 | 0.7773 | 0.7127 |
| 7 | S, E and D | 0.673/1 | 0.807/0.235 | 91.907 | 0.7779 | 0.7167 |
| 8 | D, A and H | 0.660/1 | 0.802/0.237 | 89.359 | 0.7735 | 0.7135 |
| 9 | D, A and E | 0.672/1 | 0.811/0.232 | 94.306 | 0.7804 | 0.7210 |
| 10 | S, D and H | 0.664/1 | 0.790/0.245 | 82.890 | 0.7692 | 0.7114 |
| 11 | S, E, D and A | 0.698/1 | 0.820/0.227 | 99.913 | 0.7787 | 0.7194 |
| 12 | S, E, D and H | 0.699/1 | 0.816/0.229 | 97.252 | 0.7856 | 0.7228 |
| 13 | S, E, A and H | 0.726/3 | 0.944/0.132 | 112.754 | 0.8326 | 0.6382 |
| 14 | D, A, H and S | 0.690/1 | 0.812/0.232 | 94.753 | 0.7851 | 0.7119 |
| 15 | D, A, H and E | 0.697/1 | 0.819/0.227 | 99.511 | 0.7867 | 0.7036 |
| 16 | S, E, D, A and H | 0.714/1 | 0.827/0.222 | 105.027 | 0.7913 | 0.7197 |
Selected model is given in bold