# AlphaFold2 structures guide prospective ligand discovery

*PRI Rank #20 · 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-20*

| Field | Value |
| --- | --- |
| Rank | #20 |
| 18m citations | 86 |
| Journal | Science |
| Year | 2024 |
| DOI | 10.1126/science.adn6354 |
| Corresponding authors | Jiankun Lyu, Nicholas J. Kapolka, Ryan H. Gumpper, Assaf Alon, Liang Wang, Georgios Skiniotis, Andrew C. Kruse, Brian K. Shoichet, Bryan L. Roth |
| Institution | University of California, San Francisco, United States |

**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:** [10.1126/science.adn6354](https://doi.org/10.1126/science.adn6354)

## Topics

AlphaFold2 · Structure-based drug design · prospective ligand discovery · Virtual screening · σ2 receptor · 5-HT2A receptor · 5-HT2A receptor · Molecular docking · orthosteric site · cryo-electron microscopy · hit rate · Binding affinity prediction · Receptor flexibility · unrefined AlphaFold2 models · experimental structure comparison · residue accommodation · GPCR structure prediction · Virtual screening

## 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
```