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 pharmaceutiucal 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