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.
Current trends in computer aided drug design and a highlight of drugs discovered via computational techniques: A review,
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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.