Will they co-crystallize?†,CrystEngComm

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Will they co-crystallize?†
CrystEngComm ( IF 2.6 ) Pub Date : 2017-07-05 00:00:00 , DOI: 10.1039/c7ce00587c
Jerome G. P. Wicker _{1,

2,

3,

4} , Lorraine M. Crowley _{5,

6,

7,

8,

9} , Oliver Robshaw _{1,

2,

3,

4} , Edmund J. Little _{1,

2,

3,

4} , Stephen P. Stokes _{5,

6,

7,

8,

9} , Richard I. Cooper _{1,

2,

3,

4} , Simon E. Lawrence _{5,

6,

7,

8,

9}

Affiliation

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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