Assessing Modern AI-Driven Protein-Ligand Modeling with Phenethylamine and Tryptamine Psychedelics
AI Chemistry February 10, 2026 Benjamin R. Cummins, Charles D. Nichols
Modern advances in artificial intelligence have accelerated the development of computational tools for protein–ligand structure prediction, yet their real-world performance remains uneven across receptor classes and ligand chemotypes. Recently published cryo-EM structures of several different psychedelics bound to the serotonin 5HT2A receptor provide a unique opportunity to explore how modern...
DOI: 10.3390/aichem1010004 (opens in new tab)
Docking animal
Tryptamine
Drug discovery
G protein-coupled receptor
+5