• Corpus ID: 240288665

Learning physics confers pose-sensitivity in structure-based virtual screening

@inproceedings{Gniewek2021LearningPC,
  title={Learning physics confers pose-sensitivity in structure-based virtual screening},
  author={Pawel Gniewek and Bradley Worley and Katelyn Stafford and Henry van den Bedem and Brandon M. Anderson},
  year={2021}
}
In drug discovery, structure-based virtual high-throughput screening (vHTS) campaigns aim to identify bioactive ligands or “hits” for therapeutic protein targets from docked poses at specific binding sites. However, while generally successful at this task, many deep learning methods are known to be insensitive to protein-ligand interactions, decreasing the reliability of hit detection and hindering discovery at novel binding sites. Here, we overcome this limitation by introducing a class of… 

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