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.
Journal Title
Journal ISSN
Volume Title
Publisher
Royal Society of Chemistry
Published Version
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.
Description
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