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The PDBbind and DUD-E datasets.
| Name | Task type | Sets | Crystal structures | #Actives | #Decoys |
|---|---|---|---|---|---|
| PDBbind | Regression | Core | 195 | 195 | 0 |
| Refined | 3,706 | 3,706 | 0 | ||
| General | 11,987 | 11,987 | 0 | ||
| DUD-E | Classification | Original | 102 | 22,886 | 1,411,214 |
| MW ≤ 500 | 102 | 19,374 | 1,182,039 |
