| Index | Ligand Name | Structure | PDB code | ligand desolvation |
| 1 | fsu | Structure of human PARP1 catalytic domain bound to an isoindolinone inhibitor | 4zzz | 88.31 |
| 2 | 6x2 | Structure of human PARP1 catalytic domain bound to a quinazoline-2,4(1H,3H)-dione inhibitor | 5kpq | 87.08 |
| 3 | 4yr | Structure of human PARP1 catalytic domain bound to a quinazoline-2,4(1H,3H)-dione inhibitor | 5wry | 86.57 |
| 4 | 2yq | HUMAN ARTD1 (PARP1) - CATALYTIC DOMAIN IN COMPLEX WITH INHIBITOR TALAZOPARIB | 4und | 86.01 |
| 5 | aai | PARP complexed with A620223 | 2rcw | 85.81 |
| 6 | 3gn | PARP complexed with A861696 | 3gn7 | 83.05 |
| 7 | l3l | PARP complexed with A906894 | 3l3l | 82.36 |
| 8 | 7u6 | Structure of human PARP1 catalytic domain bound to a benzoimidazole inhibitor | 5ws0 | 81.83 |
| 9 | kyj | Crystal Structure of human PARP-1 ART domain bound to inhibitor UTT93 | 6nrj | 81.44 |
| 10 | 78p | PARP complexed with A861695 | 2rd6 | 80.36 |
| 11 | 09l | Crystal structure of constitutively active PARP-1 | 5ds3 | 78.67 |
| 12 | kyy | Crystal Structure of human PARP-1 ART domain bound to inhibitor UTT57 | 6nrg | 75.03 |
| 13 | kyv | Crystal Structure of human PARP-1 ART domain bound to inhibitor UTT103 | 6nrf | 68.38 |
| 14 | kyp | Crystal Structure of human PARP-1 ART domain bound inhibitor UTT63 | 6nrh | 67.06 |
| 15 | kym | Crystal Structure of human PARP-1 ART domain bound to inhibitor UTT83 | 6nri | 63.31 |