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

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.