On the Frustration to Predict Binding Affinities from Protein-Ligand Structures with Deep Neural Networks.
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DOI: 10.1021/acs.jmedchem.2c00487
Abstract: Accurate prediction of binding affinities from protein-ligand atomic coordinates remains a major challenge in early stages of drug discovery. Using modular message passing graph neural networks describing both the ligand and the protein in their… read more here.
Keywords: neural networks; deep neural; affinities protein; binding affinities ... See more keywords