Table 1. RAE and RRSE values for the regressions.
| Median PFS | |||||||||
|---|---|---|---|---|---|---|---|---|---|
| Set | S 1 | S 2 | S 3 | S 4 | S 5 | S 6 | S 7 | S 8 | S 9 |
| Measure | |||||||||
| RAE | 0.3434 | 0.4796 | 0.3168 | 0.5694 | 0.3168 | 0.5206 | 0.5346 | 0.5061 | 0.6980 |
| RRSE | 0.5125 | 0.5742 | 0.3437 | 0.6946 | 0.3437 | 0.6836 | 0.6893 | 0.6824 | 0.7760 |
| Evolved Average PFS | |||||||||
| Set | S 1 | S 2 | S 3 | S 4 | S 5 | S 6 | S 7 | S 8 | S 9 |
| Measure | |||||||||
| RAE | 0.4021 | 0.4854 | 0.3239 | 0.5439 | 0.3239 | 0.4996 | 0.5288 | 0.4775 | 0.8091 |
| RRSE | 0.5299 | 0.5694 | 0.3433 | 0.6937 | 0.3433 | 0.6832 | 0.6935 | 0.6802 | 0.8160 |
Different feature sets S 1 to S 9 were tested in the regression analysis, with the median PFS or evolved average PFS applied. S 1 indicates the mutant-inhibitor interaction; S 2 further brings in the mutant-ErbB-2 interaction; S 3 focuses on both the mutant-IGF-1R and mutant-inhibitor interactions; and S 4 includes both the mutant-c-Met and mutant-inhibitor interactions. S 5 to S 7 each includes the mutant-inhibitor interaction and two kinds of mutant-partner interactions, and S 8 or S 9 considers all the four kinds of interactions. Specifically, S 1 to S 8 apply the binding free energy components, while S 9 only adopts the total binding free energy.