Issue 36, 2017

Will they co-crystallize?

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?

Supplementary files

Article information

Article type
Communication
Submitted
27 Mar 2017
Accepted
05 Jul 2017
First published
05 Jul 2017
This article is Open Access
Creative Commons BY license

CrystEngComm, 2017,19, 5336-5340

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, 19, 5336 DOI: 10.1039/C7CE00587C

This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. You can use material from this article in other publications without requesting further permissions from the RSC, provided that the correct acknowledgement is given.

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