IPBind, a frame-averaged graph neural network, predicts binding affinity as a sum of atomic energy differences and claims state-of-the-art accuracy on the low-sequence-identity LBA30 and LBA60 benchmarks.
Insights into protein–ligand interactions: mechanisms, models, and methods,
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Accurate and generalizable protein-ligand binding affinity prediction with geometric deep learning
IPBind, a frame-averaged graph neural network, predicts binding affinity as a sum of atomic energy differences and claims state-of-the-art accuracy on the low-sequence-identity LBA30 and LBA60 benchmarks.