From structure to crystallisation and pharmaceutical manufacturing: The CSD in CMAC workflows

Lauren E. Hatcher, Ayrton J. Burgess, Pollyanna Payne, Chick C. Wilson

Research output: Contribution to journalArticlepeer-review

4 Citations (SciVal)


Two workflows are presented that are relevant to the design and construction of end-to-end pharmaceutical manufacturing processes. The workflows target the very early stage crystallisation aspect of these processes-production of the primary crystalline solid form-and relate to establishing decision-driven approaches for the screening for multi-component forms, specifically co-crystals, and to the use of additives to control crystal and primary particle form, notably morphology. These workflows are shown to benefit from the use of the million-plus structures in the Cambridge structural database and the associated structural informatics and analysis tools and are placed into the context of the work of the CMAC Future Manufacturing Hub.

Original languageEnglish
Pages (from-to)7475-7489
Number of pages15
Issue number43
Early online date22 Sept 2020
Publication statusPublished - 21 Nov 2020

Bibliographical note

Funding Information:
This research was funded under the EPSRC grant EP/ P006965/1 and by a University of Bath studentship (PP). The authors would like to thank CMAC colleagues at Strathclyde, Leeds and Loughborough and both Dr. Pete Wood and Dr. Andy Moloney at the CCDC for valuable discussions.

Publisher Copyright:
© 2020 The Royal Society of Chemistry.

Copyright 2020 Elsevier B.V., All rights reserved.

ASJC Scopus subject areas

  • Chemistry(all)
  • Materials Science(all)
  • Condensed Matter Physics


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