DiffSBDD
Equivariant diffusion model that designs small molecules directly inside a protein pocket.
| Category | Drug discovery & molecules |
|---|---|
| GitHub | arneschneuing/DiffSBDD |
| First public | 2022-09-29 (source) |
| Paper | https://doi.org/10.1038/s43588-024-00737-x · Nature Computational Science (2024) |
| License | MIT |
| Pricing | Open source |
| Tags | #ddpm#drug-design#equivariance |
| Last checked | 2026-10-16 |
Specs
| Task | Structure-based de novo design, optimization |
|---|---|
| Molecular representation | 3D atoms (pocket-conditioned) |
| Open weights | Yes (pretrained checkpoints) |
| GitHub stars | 534 |
| Interface | — |
Specs come from each project's README, paper or official page · DiffSBDD README · DiffSBDD paper. “—” means we couldn't verify it.
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