Table 1 Dataset statistics
From: EnGCI: enhancing GPCR-compound interaction prediction via large molecular models and KAN network
Dataset | Compound | GPCRs | Positive | Negative |
|---|---|---|---|---|
GCIset | 5359 | 356 | 7989 | 7354 |
Train set | 5031 | 333 | 5789 | 5255 |
Validation set | 2132 | 253 | 1448 | 1314 |
Test set | 1050 | 212 | 752 | 785 |