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Home > Extrapolative Prediction of Enantioselectivity Enabled by Computer-Driven Workflow, New Molecule Representations and Machine Learning

Extrapolative Prediction of Enantioselectivity Enabled by Computer-Driven Workflow, New Molecule Representations and Machine Learning

Extrapolative Prediction of Enantioselectivity Enabled by Computer-Driven Workflow, New Molecule Representations and Machine Learning [1]

Dr. Denmark from the University of IL has developed a computer-assisted workflow for catalyst design and reaction outcome prediction. This workflow significantly shortened screening process for organic synthesis and has great potential in pharmaceutical research and development.
 
Publications – Zahrt et al., Science, 363, eaau5631, 2019.
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