Structure-based drug design on Protein Target Panel (4IAQ, 4NC3, 3UON, 4GV1, 6CM4, 4DJH)
-6.468Affinity (AKT1)ResGen
Evaluation results
| Method | Links | ||||||
|---|---|---|---|---|---|---|---|
| ResGenRepresentation=3D Structure-based, Scoring method=AutoDock Vina2025.12 | -6.468 | — | — | — | — | — | |
| Pocket2MolRepresentation=3D Structure-based, Scoring method=AutoDock Vina2025.12 | -7.957 | — | — | — | — | — | |
| TargetDiffRepresentation=3D Structure-based, Scoring method=AutoDock Vina2025.12 | -7.981 | — | — | — | — | — | |
| RELATIONRepresentation=3D Structure-based, Scoring method=AutoDock Vina2025.12 | -8.1 | — | — | — | — | — | |
| DrugGENRepresentation=3D Structure-based, Scoring method=AutoDock Vina2025.12 | -8.386 | — | — | — | — | — | |
| Real AKT1 inhibitorsCategory=Database Baselines, Scoring method=AutoDock Vina2025.12 | -8.387 | — | — | — | — | — | |
| ReACT-DrugNumber of episodes=5-episodes2025.12 | -9.13 | -9.3 | -9.23 | -10.3 | -9.9 | -10.4 | |
| CVAERepresentation=SMILES-based, Scoring method=SMINA/Vinardo2025.12 | — | -4.647 | -4.188 | -4.836 | — | — | |
| DeepTargetRepresentation=SMILES-based, Scoring method=Glide XP2025.12 | — | — | — | — | -8.89 | — | |
| GVAERepresentation=SMILES-based, Scoring method=SMINA/Vinardo2025.12 | — | -4.955 | -4.641 | -5.422 | — | — | |
| Real DRD2 inhibitorsCategory=Database Baselines, Scoring method=Glide XP2025.12 | — | — | — | — | -7.753 | — | |
| REINVENTRepresentation=SMILES-based, Scoring method=SMINA/Vinardo2025.12 | — | 9.774 | -8.657 | -9.775 | — | — | |
| Training set top 1%Category=Database Baselines, Scoring method=SMINA/Vinardo2025.12 | — | -11.493 | — | -10.003 | — | — | |
| ZINC top 1%Category=Database Baselines, Scoring method=SMINA/Vinardo2025.12 | — | -10.496 | -9.833 | -8.802 | — | — |