| Deep Confident Steps to New Pockets: Strategies for Docking Generalization | Feb 28, 2024 | Blind Docking | CodeCode Available | 5 |
| DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking | Oct 4, 2022 | Blind DockingDrug Design | CodeCode Available | 3 |
| FlowDock: Geometric Flow Matching for Generative Protein-Ligand Docking and Affinity Prediction | Dec 14, 2024 | Blind DockingDrug Discovery | CodeCode Available | 3 |
| State-specific protein-ligand complex structure prediction with a multi-scale deep generative model | Sep 30, 2022 | BenchmarkingBlind Docking | CodeCode Available | 2 |
| EquiBind: Geometric Deep Learning for Drug Binding Structure Prediction | Feb 7, 2022 | Blind DockingDeep Learning | CodeCode Available | 2 |
| FABind+: Enhancing Molecular Docking through Improved Pocket Prediction and Pose Generation | Mar 29, 2024 | Blind DockingDrug Discovery | CodeCode Available | 2 |
| Fast and Accurate Blind Flexible Docking | Feb 20, 2025 | Blind DockingComputational Efficiency | CodeCode Available | 2 |
| PoseX: AI Defeats Physics Approaches on Protein-Ligand Cross Docking | May 3, 2025 | Blind DockingMolecular Docking | CodeCode Available | 2 |
| Accurate Pocket Identification for Binding-Site-Agnostic Docking | Feb 4, 2025 | Blind DockingDrug Design | CodeCode Available | 1 |
| DeltaDock: A Unified Framework for Accurate, Efficient, and Physically Reliable Molecular Docking | Oct 15, 2024 | Blind DockingDrug Design | CodeCode Available | 1 |
