E3Bind: An End-to-End Equivariant Network for Protein-Ligand Docking

  title={E3Bind: An End-to-End Equivariant Network for Protein-Ligand Docking},
  author={Yang Zhang and Huiyu Cai and Chence Shi and Bozitao Zhong and Jian Tang},
In silico prediction of the ligand binding pose to a given protein target is a crucial but challenging task in drug discovery. This work focuses on blind flexible self-docking, where we aim to predict the positions, orientations and conformations of docked molecules. Traditional physics-based methods usually suffer from inac-curate scoring functions and high inference cost. Recently, data-driven methods based on deep learning techniques are attracting growing interest thanks to their efficiency… 

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