Will they co-crystallize?

Wicker, Jerome G. P.; Crowley, Lorraine M.; Robshaw, Oliver; Little, Edmund J.; Stokes, Stephen P.; Cooper, Richard I.; Lawrence, Simon E.

Will they co-crystallize?

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Will they co-crystallize.pdf(3.05 MB)

Published Version

Will they co-crystallize-1.pdf(1.08 MB)

Supplemental File 1

Will they co-crystallize-2.cif(287.08 KB)

Supplemental File 2

Date

2017

Authors

Wicker, Jerome G. P.

Crowley, Lorraine M.

Robshaw, Oliver

Little, Edmund J.

Stokes, Stephen P.

Cooper, Richard I.

Lawrence, Simon E.

Publisher

Royal Society of Chemistry

Published Version

10.1039/c7ce00587c

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.

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