Elucidating the Multiple Roles of Hydration in Protein-Ligand Binding via Layerwise Relevance Propagation and Big Data Analytics
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Big-data analytics based on relevance deduced from the trained neural network
revealed that the correct prediction of binding poses depends on three essential pillars of hydration, i.e. water-mediated interactions, desolvation, and enthalpically stable water layers around the bound ligand. The latter form of hydration may open new avenues for optimizing ligands for diverse protein targets.