AlphaFold2 structures guide prospective ligand discovery

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 and comparing results with those obtained from dock...

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Veröffentlicht in:	Science (American Association for the Advancement of Science) 2024-06, Vol.384 (6702), p.eadn6354
Hauptverfasser:	Lyu, Jiankun, Kapolka, Nicholas, Gumpper, Ryan, Alon, Assaf, Wang, Liang, Jain, Manish K, Barros-Álvarez, Ximena, Sakamoto, Kensuke, Kim, Yoojoong, DiBerto, Jeffrey, Kim, Kuglae, Glenn, Isabella S, Tummino, Tia A, Huang, Sijie, Irwin, John J, Tarkhanova, Olga O, Moroz, Yurii, Skiniotis, Georgios, Kruse, Andrew C, Shoichet, Brian K, Roth, Bryan L
Format:	Artikel
Sprache:	eng
Schlagworte:	Agonists Antagonists Binding sites Chemical synthesis Computer applications Cryoelectron Microscopy Crystal structure Deep Learning Docking Drug Design Drug discovery Drug Discovery - methods Electron microscopy Humans Ligands Molecular Docking Simulation Molecular structure Performance assessment Performance prediction Predictions Protein Conformation Protein Folding Proteins Receptor, Serotonin, 5-HT2A - chemistry Receptor, Serotonin, 5-HT2A - ultrastructure Receptors Receptors, sigma - chemistry Receptors, sigma - metabolism Residues Serotonin Serotonin 5-HT2 Receptor Agonists - chemistry Serotonin 5-HT2 Receptor Agonists - pharmacology Serotonin 5-HT2 Receptor Antagonists - chemistry Serotonin 5-HT2 Receptor Antagonists - pharmacology Serotonin S2 receptors Small Molecule Libraries - chemistry Therapeutic targets
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