AlphaFold2 structures guide prospective ligand discovery

🏆 Top 20📊 OpenAlex

Most Cited Paper

in Computational Drug Discovery Methods

18 Months Post-Publication

Class of 2026

“AlphaFold2 structures guide prospective ligand discovery”

AuthorsJiankun Lyu, Nicholas Kapolka, Ryan Gumpper, Assaf Alon, Liang Wang et al.

Jiankun Lyu, Nicholas J. Kapolka, Ryan H. Gumpper, Assaf Alon, Liang Wang, Georgios Skiniotis, Andrew C. Kruse, Brian K. Shoichet, Bryan L. Roth

JournalScience

University of California, San Francisco

Citations86

DOI10.1126/science.adn6354

A research intelligence initiative by Pepkio

pri.pepkio.com/top-papers/computational-drug-discovery-methods/2026/

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

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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