HBGSA uses a hydrogen bond graph with self-attention in a GNN plus Pearson correlation loss to outperform baselines on binding affinity prediction for drug discovery.
M., Zielenkiewicz, P., & Siedlecki, P
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HBGSA: Hydrogen Bond Graph with Self-Attention for Drug-Target Binding Affinity Prediction
HBGSA uses a hydrogen bond graph with self-attention in a GNN plus Pearson correlation loss to outperform baselines on binding affinity prediction for drug discovery.