Using this information, the model can then tell us the probability of a drug-protein interaction that we did not previously ...

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This is particularly important to drug discovery. “When ligands bind to proteins, they kick out water from binding sites, so we need to pay attention to them in ligand design,” said Fischer.

Drug discovery set to be 'revolutionised' as ETH Zurich designs new AI algorithm, tested with colleagues at Roche, for new active pharmaceutical ingredients.

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