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awesome-molecular-docking

We would like to maintain a list of resources which aim to solve molecular docking and other closely related tasks.

106 stars7 forksMIT更新于 2026/4/21
ai-aided-drug-discoveryawesomeawesome-listbindingbioinformaticsdeep-learningdrug-designdrug-discoverydrug-protein-interactionsdrugaiequivariant-representationsgenerative-modelgeometric-deep-learningmachine-learningmolecular-dockingmolecular-dynamicsoptimal-transportpaper-listprotein-ligand-dockingprotein-protein-interaction
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