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Results of the molecular docking and the predicted result by CSConv2d and the original model.
| Compound ID | Affinity (kcal/mol) | Pred (CSConv2d) | Pred (DEEPScreen) | Label |
|---|---|---|---|---|
| 50D | −9.2 | 1 | 0 | 1 |
| CHEMBL3731242 | −8.7 | 1 | 1 | 1 |
| CHEMBL3729274 | −8.1 | 1 | 1 | 1 |
| CHEMBL3355005 | −7.9 | 1 | 1 | 1 |
| CHEMBL3727745 | −7.9 | 1 | 0 | 1 |
| CHEMBL1242663 | −7.5 | 0 | 0 | 0 |
| CHEMBL1767275 | −7.4 | 0 | 1 | 0 |
| CHEMBL598911 | −6.8 | 1 | 0 | 0 |
| CHEMBL206659 | −6.2 | 0 | 1 | 0 |
| CHEMBL25829 | −4.7 | 0 | 0 | 0 |
