Table 3 The independent tests of three heterogeneous proteins without homologs and three homogeneous proteins with homologs to the proteins in the training set
From: Deep scaffold hopping with multimodal transformer neural networks
Metrics | ChEMBL Target | |||||
|---|---|---|---|---|---|---|
Homologs | Non-homologs | |||||
CHEMBL 4225 | CHEMBL 2041 | CHEMBL 2292 | CHEMBL 2208 | CHEMBL 4523 | CHEMBL 2147 | |
Success Rate | 0.765 | 0.630 | 0.705 | 0.024 | 0.055 | 0.129 |
Constraint Success | 0.471 | 0.519 | 0.341 | 0.024 | 0.009 | 0.036 |
Improvement | 0.515 | 1.259 | 0.824 | − 0.378 | − 1.210 | − 1.263 |