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Direct Detection and Atomic Modeling of Ligands

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Direct Detection and Atomic Modeling of Ligands in Cryo-EM Maps Using Deep Learning

Cryogenic electron microscopy (cryo-EM) has become an increasingly important for structure-based drug discovery by enabling characterization of interactions between macromolecules and small-molecule ligands. However, computational interpretation of ligand density remains challenging, particularly when ligand locations are unknown or local map resolution is limited. Existing methods generally require well-resolved macromolecular structures and predefined binding sites, limiting their...

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