The Particle Science team is responsible for visual and statistical tools that allow scientists working in pharmaceutical and fine chemical manufacturing and formulation to rapidly analyze the mechanical and chemical properties of crystalline particles, aiding formulation and manufacturing processes.
The CSD-Particle suite further enhances the knowledge and deep understanding that can be gained from the world’s largest database of experimentally determined small-molecule organic crystal structures. Powerful algorithms for molecular analysis and a simple desktop interface will greatly help in the elimination of potential manufacturing bottlenecks, saving valuable time and resources.
Digital Design Accelerator Project
The commercialisation of innovative medicines is dependent upon the expedient design and development of robust products and manufacturing processes. This is, however, complex, takes many years and decisions made during development influence yield, cost and sustainability throughout the product lifecycle. The impact of subsequent changes to materials, processes and equipment on product quality or system performance may only be realised once the change is made, resulting in rework and supply implications.
This project applies Industrial Digital Technologies (IDTs) 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 will underpin a Quality by Digital Design (QbDD) 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.
Knowledge Transfer Partnership: VisualHabit
The major challenge in the pharma sector currently is the lack of suitable digital platforms for drug development and manufacturing and/ their adoption (Industrial Digitalisation – Made Smarter 4.0). CCDC’s long term strategic objectives are to address this through:
- Deeply embedding use of CCDC’s tools and expertise across the pharma, from discovery through development to delivery.
- Deliver business growth through software and services to generate revenue that enables R&D to extend the application of CSD in non-pharma sectors.
By using advanced digital techniques that streamline design, development and manufacturing processes, wider industry buy-in will be achieved through consortia building which will accelerate the creation of new tools. A particular goal is to establish methodologies and tools that can be recommended to regulatory authorities (RA).
The pharma sector is highly regulated, and the RA are keen to make use of digital submissions, but reluctant to accept single company proprietary software. As a result, commercial or open-source products are preferred. CCDC seeks to exploit this market opportunity through this KTP to significantly accelerate product development by improving the risk assessment processes, ultimately saving billions of pounds.
This KTP seeks to offer a new molecular structure to formulation solution firstly to pharma, and break new ground in other sectors (e.g., fine chemicals) enabling UK industry to benefit from access to advanced digital design tools and training in how to use them.
Automated In-Silico Energy Mapping of Facet Specific Inter-Particle Interactions
Alexandru A. Moldovan, Radoslav Penchev, Robert B. Hammond, Jakub Janowiak, Thomas Hardcastle, Andrew Maloney, Simon Connell
“Particle Informatics”: Advancing our understanding of particle properties through digital design
Mathew J. Bryant Ian Rosbottom Ian J. Bruno Robert Docherty Colin M. Edge Robert B. Hammond Robert Peeling Jonathan Pickering Kevin J. Roberts and Andrew G. P. Maloney
Evaluation of force-field calculations of lattice energies on a large public dataset, assessment of pharmaceutical relevance and comparison to density functional theory
Marchese Robinson, Richard; Geatches, Dawn; Morris, Chris; Mackeznie, Rebecca; Maloney, Andrew; Roberts, Kevin; Moldovan, Alexandru; Chow, Ernest; Pencheva, Klimentina; Vatvani, Dinesh
Predicting mechanical properties of crystalline materials through topological analysis
M. J. Bryant, A. G. P. Maloney, R. A. Sykes