A pairwise binding comparison network (PBCNet) has been established for predicting the relative binding affinity among congeneric ligands, using a physics-informed graph attention mechanism with a pair of protein pocket-ligand complexes as input. PBCNet shows practical value in guiding structure-based drug lead optimization with speed, precision, and ease-of-use.
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This is a summary of: Yu, J. et al. Computing the relative binding affinity of ligands based on a pairwise binding comparison network. Nat. Comput. Sci. https://doi.org/10.1038/s43588-023-00529-9 (2023).
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Efficient prediction of relative ligand binding affinity in drug discovery.
Nat Comput Sci (2023). https://doi.org/10.1038/s43588-023-00531-1
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Published: 19 October 2023
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DOI: https://doi.org/10.1038/s43588-023-00531-1