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Predicting Macrocyclic Molecular Recognition with Machine Learning

preprint
submitted on 12.08.2019 and posted on 13.08.2019 by Anthony Tabet, Thomas Gebhart, Guanglu Wu, Charlie Readman, Merrick Pierson Smela, Vijay. Rana, Cole Baker, Harry Bulstrode, Polina Anikeeva, David H. Rowitch, Oren Scherman
DFT, NMR, ITC, and cell confluence data are used to generate predictive algorithms of supramolecular binding to cucurbit[7]uril and experimentally validate these predictions.

History

Email Address of Submitting Author

oas23@cam.ac.uk

Institution

Melville Laboratory for Polymer Synthesis, Department of Chemistry, University of Cambridge

Country

United Kingdom

ORCID For Submitting Author

0000-0001-8032-7166

Declaration of Conflict of Interest

None

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