AlphaFold2 structures guide prospective ligand discovery
Lyu J, Kapolka N, Gumpper R, Alon A, Wang L, Jain M, Barros-Álvarez X, Sakamoto K, Kim Y, DiBerto J, Kim K, Glenn I, Tummino T, Huang S, Irwin J, Tarkhanova O, Moroz Y, Skiniotis G, Kruse A, Shoichet B, Roth B. AlphaFold2 structures guide prospective ligand discovery. Science 2024, 384: eadn6354. PMID: 38753765, PMCID: PMC11253030, DOI: 10.1126/science.adn6354.Peer-Reviewed Original ResearchConceptsExperimental structuresLigand discoveryStructure-based drug designAlphaFold2 structuresAlphaFold2 modelsSample conformationsResidue conformationsDrug designLarge librariesDockingLigand recognitionLigandConformationLow energyStructureHit rateMoleculesAlphaFold2 predictionsTesting hundredsCryo-electron microscopy structureAlphaFold2Cryo-electronHitsCompare resultsEnergy
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