Table 1.
TransFS causes CNNs trained on the DUD-E dataset to generalise better to an external validation set than OriginalFS. PR-AUC values for the 14 targets in the ChEMBL validation set for OriginalFS, TransFS and RedockedFS CNNs. Highest scores are highlighted in bold.
| Chembl Target | Family | OriginalFS | TransFS | RedockedFS |
|---|---|---|---|---|
| 10752 | Kinase | 0.289 | 0.272 | 0.270 |
| 12670 | Kinase | 0.363 | 0.374 | 0.350 |
| 20014 | Kinase | 0.573 | 0.580 | 0.566 |
| 10378 | Protease | 0.047 | 0.052 | 0.032 |
| 10498 | Protease | 0.056 | 0.078 | 0.073 |
| 11534 | Protease | 0.062 | 0.095 | 0.100 |
| 219 | GPCR | 0.116 | 0.153 | 0.069 |
| 11279 | GPCR | 0.039 | 0.039 | 0.040 |
| 11631 | GPCR | 0.245 | 0.264 | 0.191 |
| 12968 | GPCR | 0.009 | 0.011 | 0.011 |
| 28 | Other (Thymidylate synthase) | 0.286 | 0.363 | 0.297 |
| 276 | Other (Phosphodiesterase 4A) | 0.318 | 0.415 | 0.269 |
| 11359 | Other (Phosphodiesterase 4A) | 0.214 | 0.270 | 0.133 |
| 18061 | Other (Sodium channel protein type IX α-subunit) | 0.031 | 0.031 | 0.032 |