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AlphaFold2 structures guide prospective ligand discovery.

Science (New York, N.Y.) 38753765
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 and serotonin 2A (5-HT2A) receptors, testing hundreds of new molecules a...
Cryoelectron Microscopy Deep Learning Drug Design Drug Discovery Humans Ligands Molecular Docking Simulation Protein Conformation Protein Folding Receptor, Serotonin, 5-HT2A Receptors, sigma Serotonin 5-HT2 Receptor Agonists Serotonin 5-HT2 Receptor Antagonists Small Molecule Libraries
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