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Predicting Macrocyclic Molecular Recognition with Machine Learning
preprintsubmitted on 12.08.2019, 12:18 and posted on 13.08.2019, 12:52 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 cucurbituril and experimentally validate these predictions.