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Will they co-crystallize?

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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.

Graphical abstract: Will they co-crystallize?

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Publication details

The article was received on 27 Mar 2017, accepted on 05 Jul 2017 and first published on 05 Jul 2017


Article type: Communication
DOI: 10.1039/C7CE00587C
Citation: CrystEngComm, 2017, Advance Article
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    Will they co-crystallize?

    J. G. P. Wicker, L. M. Crowley, O. Robshaw, E. J. Little, S. P. Stokes, R. I. Cooper and S. E. Lawrence, CrystEngComm, 2017, Advance Article , DOI: 10.1039/C7CE00587C

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