Endpoint | Compounds(labeled) | Training set | Validation set | Test set |
---|---|---|---|---|
NR-AhR | 6549 | 5239 | 655 | 655 |
NR-AR-LBD | 6758 | 5406 | 676 | 676 |
NR-AR | 7265 | 5812 | 726 | 727 |
NR-Aromatase | 5821 | 4656 | 582 | 583 |
NR-ER-LBD | 6955 | 5564 | 695 | 696 |
NR-ER | 6193 | 4954 | 619 | 620 |
NR-PPAR-gamma | 6450 | 5160 | 645 | 645 |
SR-ARE | 5832 | 4665 | 583 | 584 |
SR-ATAD5 | 7072 | 5657 | 707 | 708 |
SR-HSE | 6467 | 5173 | 647 | 647 |
SR-MMP | 5810 | 4648 | 581 | 581 |
SR-p53 | 6774 | 5419 | 677 | 678 |
Unlabeled data | 50527 | – | – | – |