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NatureCognition & learningSocial good & healthGlobalResearch
Aledavood et al., “AI-assisted fragment-based drug discovery of SARS-CoV-2 macrodomain binders validated by NMR and X-ray crystallography”
Researchers combined deep learning and molecular docking to design candidate binders for the SARS-CoV-2 Mac1 protein, then synthesized and experimentally confirmed selected compounds using NMR spectroscopy and X-ray crystallography. The resulting molecules improved on the original fragment hits, although their binding affinities—(K_D) values of 299–990 μM—indicate early-stage chemical starting points rather than therapeutic candidates.
The impact in one sentence
Researchers combined deep learning and molecular docking to design candidate binders for the SARS-CoV-2 Mac1 protein, then synthesized and experimentally confirmed selected compounds using NMR spectroscopy and X-ray crystallography.
