Table 3. Results on the Three Molecule Generation Tasks for the Four Additional Drug Targetsa.
| ADRB1 | MOR | A2A | D2 | |||||
|---|---|---|---|---|---|---|---|---|
| (a) Docking Score Function (↓) | ||||||||
| CVAE | –4.581 | (0.920) | –4.962 | (0.911) | –4.545 | (0.917) | –5.151 | (0.913) |
| GVAE | - | - | - | - | - | - | - | - |
| REINVENT | -8.164 | (0.831) | -7.326 | (0.821) | -7.372 | (0.821) | -8.265 | (0.815) |
| Train (50%) | –12.084 | (0.712) | –8.340 | (0.837) | –7.725 | (0.846) | –10.118 | (0.829) |
| Train (10%) | –13.246 | (0.534) | –9.174 | (0.843) | –8.617 | (0.858) | –11.451 | (0.828) |
| Train (1%) | –13.929 | (0.400) | –9.959 | (0.828) | –9.839 | (0.853) | –12.416 | (0.769) |
| ZINC (50%) | –9.189 | (0.866) | –8.046 | (0.870) | –7.755 | (0.874) | –9.094 | (0.869) |
| ZINC (10%) | –10.361 | (0.852) | –8.959 | (0.863) | –8.807 | (0.869) | –10.341 | (0.859) |
| ZINC (1%) | –11.299 | (0.844) | –9.808 | (0.857) | –9.778 | (0.869) | –11.424 | (0.847) |
| (b) Repulsion (↓) | ||||||||
| CVAE | 1.188 | (0.916) | 1.704 | (0.912) | 0.898 | (0.911) | 1.648 | (0.914) |
| GVAE | 1.433 | (0.931) | - | - | - | - | - | - |
| REINVENT | 2.370 | (0.867) | 2.163 | (0.876) | 2.355 | (0.839) | 2.225 | (0.858) |
| Train (50%) | 2.906 | (0.834) | 2.175 | (0.851) | 1.028 | (0.826) | 1.842 | (0.850) |
| Train (10%) | 1.656 | (0.857) | 1.301 | (0.859) | 0.804 | (0.826) | 1.214 | (0.856) |
| Train (1%) | 0.855 | (0.829) | 0.837 | (0.856) | 0.623 | (0.817) | 0.802 | (0.832) |
| ZINC (50%) | 2.111 | (0.882) | 1.874 | (0.885) | 1.174 | (0.878) | 1.661 | (0.883) |
| ZINC (10%) | 1.290 | (0.890) | 1.227 | (0.896) | 0.738 | (0.876) | 1.193 | (0.892) |
| ZINC (1%) | 0.765 | (0.852) | 0.845 | (0.902) | 0.530 | (0.889) | 0.807 | (0.903) |
| (c) Hydrogen Bonding (↑) | ||||||||
| CVAE | 1.574 | (0.918) | 0.819 | (0.907) | 0.240 | (0.909) | 0.567 | (0.909) |
| GVAE | 4.930 | (0.902) | 3.412 | (0.901) | 2.114 | (0.901) | 2.489 | (0.935) |
| REINVENT | 2.906 | (0.829) | 1.915 | (0.831) | 1.155 | (0.843) | 1.964 | (0.833) |
| Train (50%) | 3.904 | (0.727) | 1.153 | (0.848) | 0.283 | (0.852) | 1.203 | (0.849) |
| Train (10%) | 5.071 | (0.736) | 1.883 | (0.860) | 0.928 | (0.870) | 2.061 | (0.863) |
| Train (1%) | 6.157 | (0.734) | 2.967 | (0.843) | 1.962 | (0.852) | 3.213 | (0.784) |
| ZINC (50%) | 1.888 | (0.880) | 1.609 | (0.882) | 0.750 | (0.883) | 1.780 | (0.881) |
| ZINC (10%) | 2.985 | (0.882) | 2.538 | (0.886) | 1.589 | (0.884) | 2.699 | (0.885) |
| ZINC (1%) | 4.407 | (0.890) | 3.815 | (0.891) | 2.621 | (0.894) | 3.817 | (0.889) |