A graph neural network selects among nine docking programs per protein-ligand pair and reports better average RMSD than any single program on PDBBind 2020 refined set.
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GNNAS-Dock: Budget Aware Algorithm Selection with Graph Neural Networks for Molecular Docking
A graph neural network selects among nine docking programs per protein-ligand pair and reports better average RMSD than any single program on PDBBind 2020 refined set.