Digital Design Accelerator Project to Connect Active Material Design to Product Performance

Start date: 1 March 2020
End date: 31 August 2022
Funder: Horizon Europe (Innovate UK)
Value: £199,640
Partners and collaborators: AstraZeneca, Cambridge Crystallographic Data Centre, CPI, GSK , Perceptive Engineering, Pfizer, PSE, Sheffield University, Strathclyde University
Primary investigator: Professor Kevin Roberts
Co-investigators: CaiYun Ma
Postgraduate students: Miss Yu Liu

This project applies Industrial Digital Technologies at the interface between the chemically synthesised active pharmaceutical ingredient and the formulated drug product. This level of digital design integration optimised for manufacturing performance has never been realised previously and underpins a Quality by Digital Design methodology. The potential for these technologies to transform development methodology and broaden understanding of process parameters on product and process performance is huge, resulting in reduced development time, improved robustness and enabling continuous improvement through more effective change programmes.

Impact

The project delivers a Digital Risk Assessment capable of predicting the impact of changes in materials and API supply on downstream manufacturability, stability and performance, with common data architectures, a model framework, visualisation environments, AI and skills to realise the API-DP connectivity digitally.

Publications and outputs

Exploring the CSD Drug Subset: An Analysis of Lattice Energies and Constituent Intermolecular Interactions for the Crystal Structures of Pharmaceuticals (doi.org/10.1016/j.xphs.2022.11.027)
Role of Molecular, Crystal, and Surface Chemistry in Directing the Crystallization of Entacapone Polymorphs on the Au(111) Template Surface (doi.org/10.1021/acs.cgd.3c00294)
The Influence of Solvent Selection upon the Crystallizability and Nucleation Kinetics of Tolfenamic Acid Form II (doi.org/10.1021/acs.cgd.3c00450)