AlphaFold2 structures template ligand discovery
J. Lyu, N. Kapolka, R. Gumpper, A. Alon, L. Wang, M. Jain, X. Alvarez, K. Sakamoto, Y. Kim, J. DiBerto, K. Kim, T. Tummino, S. Huang, J. Irwin, O. Tarkhanova, , B. Roth
This study evaluates AlphaFold2 models for ligand discovery, finding they perform similarly to experimental structures despite conformational differences, and identify potent agonists for the 5-HT2A receptor.
bioRxiv · Dec 20, 2023 · PreprintPharmacology & Toxicology