Machine Learning Harnesses Molecular Dynamics to Discover New μ Opioid Chemotypes
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Computational chemists typically assay drug candidates by virtually screening compounds against crystal structures of a protein despite the fact that some targets, like the μ Opioid Receptor and other members of the GPCR family, traverse many non-crystallographic states. We discover new conformational states of μ OR with molecular dynamics simulation and then machine learn ligand-structure relationships to predict opioid ligand function. These artificial intelligence models identified a novel μ opioid chemotype.
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