HT Docking
Introduced by Clyde et al. in Protein-Ligand Docking Surrogate Models: A SARS-CoV-2 Benchmark for Deep Learning Accelerated Virtual Screening
HT Docking is a dataset consisting of 200 million 3D complex structures and 2D structure scores across a consistent set of 13 million ``in-stock'' molecules over 15 receptors, or binding sites, across the SARS-CoV-2 proteome. It is used to study surrogate model accuracy for protein-ligand docking.
Papers
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