AlphaFold2 structures guide prospective ligand discovery
Science May 16, 2024 Jiankun Lyu, Nicholas J. Kapolka, Ryan H. Gumpper et al. 145 citations
AlphaFold2 (AF2) models have had wide impact but mixed success in retrospective ligand recognition. We prospectively docked large libraries against unrefined AF2 models of the σ 2 and serotonin 2A (5-HT2A) receptors, testing hundreds of new molecules and comparing results with those obtained from docking against the experimental structures. Hit rates were high and similar for the experimental...