Free energy calculations have great potential to accelerate drug discovery projects by predicting relative protein–ligand binding affinities. But how accurate are these predictions and how accurate can they become? A recent report assesses the state of the art in such calculations and compares it to experimental approaches.
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C.E.M.S., D.K. and I.V.H. are employees of Merck KGaA, Darmstadt, Germany.
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Schindler, C.E.M., Kuhn, D. & Hartung, I.V. The experiment is the limit. Nat Rev Chem 7, 752–753 (2023). https://doi.org/10.1038/s41570-023-00552-4
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DOI: https://doi.org/10.1038/s41570-023-00552-4
