Pre-training graph neural networks on DecoyDB, a 5.4-million-pose decoy dataset with RMSD annotations, improves protein-ligand binding affinity prediction accuracy, label efficiency, and generalization.
The mm/pbsa and mm/gbsa methods to estimate ligand-binding affinities
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DecoyDB: A Dataset for Graph Contrastive Learning in Protein-Ligand Binding Affinity Prediction
Pre-training graph neural networks on DecoyDB, a 5.4-million-pose decoy dataset with RMSD annotations, improves protein-ligand binding affinity prediction accuracy, label efficiency, and generalization.