# Structure-based drug design with equivariant diffusion models

*PRI Rank #6 · Topics and Trends in Most Cited Computational Drug Discovery Methods Papers, Class of 2026*

*Canonical URL: https://pri.pepkio.com/top-papers/computational-drug-discovery-methods/2026/rank-6*

| Field | Value |
| --- | --- |
| Rank | #6 |
| 18m citations | 164 |
| Journal | Nature Computational Science |
| Year | 2024 |
| DOI | 10.1038/s43588-024-00737-x |
| Corresponding authors | Arne Schneuing, Bruno E. Correia |
| Institution | École Polytechnique Fédérale de Lausanne, Switzerland |

**Ranking page:** [Topics and Trends in Most Cited Computational Drug Discovery Methods Papers, Class of 2026](https://pri.pepkio.com/top-papers/computational-drug-discovery-methods/2026)

**Paper link:** [10.1038/s43588-024-00737-x](https://doi.org/10.1038/s43588-024-00737-x)

## Topics

Structure-based drug design · Equivariant diffusion models · Equivariant diffusion models · 3D conditional generation · DiffSBDD · De novo molecular design · Protein pocket conditioning · De novo molecular design · property optimization · negative design · molecular inpainting · Binding affinity prediction · Protein-ligand complexes · pretrained diffusion model · constraint-based generation

## Cite this ranking

```
Pepkio Research Index (PRI). Topics and Trends in Most Cited Computational Drug Discovery Methods Papers, Class of 2026. https://pri.pepkio.com/top-papers/computational-drug-discovery-methods/2026. Accessed 2026-07-22.

Zheng Su, Tinsley Li, Thematic Shifts in Early-High-Impact Cancer Genomics and Diagnostics Research: A Bibliometric and Semantic Analysis. bioRxiv 2026.07.04.736459; doi: https://doi.org/10.64898/2026.07.04.736459
```