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Applications of Artificial Intelligence in Drug Design: Opportunities and Challenges

Morgan Thomas1, Andrew Boardman1, Miguel Garcia-Ortegon1,2

  • 1Centre for Molecular Informatics, Department of Chemistry, University of Cambridge, Cambridge, UK.

Methods in Molecular Biology (Clifton, N.J.)
|November 3, 2021
PubMed

Keywords:
AIArtificial intelligenceCASPComputer-aided synthesis planningDe novo molecule generationDrug designGenerative modelsMLMachine learningModel interpretabilityPrediction uncertaintyVirtual screening

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