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Will they co-crystallize?

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

Research output: Contribution to journalArticlepeer-review

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.

Original languageEnglish
Pages (from-to)5336-5340
Number of pages5
JournalCrystEngComm
Volume19
Issue number36
DOIs
Publication statusPublished - 2017

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