KEPLA jointly optimizes knowledge graph embeddings and cross attention to improve protein-ligand affinity prediction, reporting RMSE 1.202 on PDBbind core and 1.459 on CSAR-HiQ, beating all tested baselines.
Deep learning in drug design: protein-ligand binding affinity prediction,
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KEPLA: A Knowledge-Enhanced Deep Learning Framework for Accurate Protein-Ligand Binding Affinity Prediction
KEPLA jointly optimizes knowledge graph embeddings and cross attention to improve protein-ligand affinity prediction, reporting RMSE 1.202 on PDBbind core and 1.459 on CSAR-HiQ, beating all tested baselines.