Table 1 Detailed information of compounds, proteins, and interaction pairs in seven datasets
Datasets | Proteins | Compounds | Label | Pairs | Positive pairs | Negative pairs |
|---|---|---|---|---|---|---|
BindingDB | 2780 | 265627 | \(pIC_{50}\) | 376751 | – | – |
AR | 2 | 1106 | \(pEC_{50}\) | 2212 | – | – |
JAK | 4 | 920 | \(pIC_{50}\) | 3804 | – | – |
CYP | 2 | 1724 | \(pIC_{50}\) | 3494 | – | – |
BindingDB | 813 | 49752 | Interaction | 61270 | 33777 | 27493 |
DrugAI | 1376 | 2183 | Mechanism | 11198 | 3307 | 7891 |
CYP | 2 | 4333 | Interaction | 7719 | 4534 | 3185 |