Will they co-crystallize?

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Date
2017
Authors
Wicker, Jerome G. P.
Crowley, Lorraine M.
Robshaw, Oliver
Little, Edmund J.
Stokes, Stephen P.
Cooper, Richard I.
Lawrence, Simon E.
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Publisher
Royal Society of Chemistry
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Abstract
A data-driven approach to predicting co-crystal formation reduces the number of experiments required to successfully produce new co-crystals. A machine learning algorithm trained on an in-house set of co-crystallization experiments results in a 2.6-fold enrichment of successful co-crystal formation in a ranked list of co-formers, using an unseen set of paracetamol test experiments.
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Keywords
Hydrogen-bond acceptors , Pharmaceutical cocrystals , ROC curve , Paracetamol , Design , Acids , Salt , Pyridine , Area
Citation
Wicker, J. G. P., Crowley, L. M., Robshaw, O., Little, E. J., Stokes, S. P., Cooper, R. I. and Lawrence, S. E. (2017) 'Will they co-crystallize?', CrystEngComm, 19(36), pp. 5336-5340. doi: 10.1039/c7ce00587c