Efficient prediction of relative ligand binding affinity in drug discovery

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Nature Computational Science | 2023年 / 3卷
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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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页码：829 / 830
页数：1
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