Research map / Probabilistic and scientific modeling / Molecules and proteins
DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking
Read the paperCheck your idea against 108,967 papers
AI-extracted summary. Written by AI from the paper's title only (no summary yet). Numbers and claims can be wrong or missing context, so check the paper before you cite or build on it.
Measured effects reported in the paper
| What was changed | Where | Measured | Effect |
|---|---|---|---|
| Use generative diffusion sampling and confidence ranking rather than one-shot regression | Molecular docking on PDBBind holo crystal proteins · PDBBind blind docking, holo crystal proteins | % RMSD < 2 Å, Top-1: 28.8 -> 38.2 | Helped |
| Use generative diffusion sampling and confidence ranking rather than existing docking baselines | Molecular docking on apo ESMFold proteins · PDBBind blind docking, apo ESMFold proteins | % RMSD < 2 Å, Top-1: 10.4 -> 21.7 | Helped |
| Increase the number of sampled poses from 10 to 40 (ablation) | DiffDock · PDBBind blind docking, holo crystal proteins | % RMSD < 2 Å, Top-1: 35.0 -> 38.2 | Helped |
| Increase the number of sampled poses from 10 to 40 (ablation) | DiffDock · PDBBind blind docking, apo ESMFold proteins | % RMSD < 2 Å, Top-1: 21.7 -> 20.3 | Hurt |
| Use a confidence model to select predictions from sampled poses | DiffDock · PDBBind blind docking, top one-third by confidence | % RMSD < 2 Å: 38% -> 83% | Helped |
| Dock against approximate apo structures without further training | DiffDock · PDBBind with ESMFold apo proteins | % RMSD < 2 Å, Top-1: 38.2 -> 21.7 | Mixed |
Closest papers by meaning
- Re-Dock: Towards Flexible and Realistic Molecular Docking with Diffusion Bridge (ICML 2024 · similarity 0.93)
- DeltaDock: A Unified Framework for Accurate, Efficient, and Physically Reliable Molecular Docking (NeurIPS 2024 · similarity 0.91)
- Deep Confident Steps to New Pockets: Strategies for Docking Generalization (ICLR 2024 · similarity 0.89)
- Navigating the Design Space of Equivariant Diffusion-Based Generative Models for De Novo 3D Molecule Generation (ICLR 2024 · similarity 0.88)
- DiffMS: Diffusion Generation of Molecules Conditioned on Mass Spectra (ICML 2025 · similarity 0.87)
- Binding-Adaptive Diffusion Models for Structure-Based Drug Design (AAAI 2024 · similarity 0.87)
Writing a paper in this area? scime draft is a free LaTeX editor with AI included, real-time co-authors and a check of your references and venue rules before you submit. It also imports OpenAI Prism projects.