# DynamicBind: predicting ligand-specific protein-ligand complex structure with a deep equivariant generative model

*PRI Rank #18 · 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-18*

| Field | Value |
| --- | --- |
| Rank | #18 |
| 18m citations | 88 |
| Journal | Nature Communications |
| Year | 2024 |
| DOI | 10.1038/s41467-024-45461-2 |
| Corresponding authors | Wei Lu, Jixian Zhang, Shuangjia Zheng |
| Institution | Galixir Technologies, China |

**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/s41467-024-45461-2](https://doi.org/10.1038/s41467-024-45461-2)

## Topics

DynamicBind · ligand-specific protein conformations · Equivariant diffusion models · protein-ligand complex structure prediction · energy landscape construction · unbound protein structures · Molecular docking · Virtual screening · cryptic pockets · Protein conformational changes · deep equivariant generative model · equilibrium state transitions · holo-structure-free prediction · Undruggable targets · protein dynamics modeling · Ligand-induced conformational changes

## 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
```