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G. McGaughey

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Open access Aug 2026

Is AI Capable of Real-World Drug Discovery?

Small-molecule drug discovery frequently operates in regimes where slight structural changes have large consequences. These are situations in which current artificial intelligence (AI) methods, trained on mass data, may perform poorly. For a substantial fraction of drug-discovery projects, limited biological understand...

G. McGaughey · Journal of Chemical Informat... · 0 citations