3 datasets found

Tags: Virtual Screening

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  • PDBBind

    A dataset of 3D structures of about 10k complexes, i.e., structures of ligands docked in binding pockets of proteins.

  • DUD-E

    A dataset of 102 proteins, 22,886 active compounds, and over 1M decoys for training and testing.

  • DUD-E and PDBBind

    A new benchmark dataset for structure-based virtual screening, constructed based on DUD-E and PDBBind databases.
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