Public Funding for The Cambridge Crystallographic Data Centre

Ensuring reliable access to affordable, safe, effective, sustainable, and high-quality 21st-century medicines requires 21st-century technologies and, crucially, harmonised, effective and innovative regulatory approaches. This UK regulatory science network aims to deliver the 21st-century regulatory science and innovation needed to unlock the benefits of the digital transformation of medicines development and manufacturing for the pharmaceutical industry, regulators, and society. The network will address sector-specific challenges, such as unclear regulatory frameworks, the complexity of AI-based models, data quality and security concerns, regulatory expertise shortages, and trust issues among patients and the public. A particular focus will be on AI and predictive models, as well as autonomous and regulatory-ready data generation through robotics and automation. This strategic initiative aims to bring the UK development, manufacturing and regulatory ecosystem together to transform these emerging digital technologies into critical components of medicines regulatory submission, assessment, and inspection by building consensus on standards to enable the digital transformation of these processes essential for delivering new medicines. The network will unite research institutions, small and medium-sized enterprises, pharma, biotech, technology vendors, and regulators to achieve its objectives. The fourfold strategy includes forging collaborations, creating evidence-based research for digital technologies, advocating and enabling regulatory science and modern practices, and providing training and translation programmes. Leveraging existing partnerships with global pharma companies, technology and software providers, academic networks, and strategic alliances with innovation centres, the network aims to drive international regulatory policy and practice in the sector and reposition regulation as an enabler of growth, able to adopt new, adaptive approaches and regulatory models. This network brings direct benefits to a range of stakeholders. By accelerating and streamlining the regulatory process, it accelerates the development of life-saving drugs, ensuring faster patient access while increasing operational efficiency and improving sustainability. Global technology providers gain advantages through seamless alignment with regulatory standards, positioning them at the forefront of innovation. In the academic sector, the network fosters collaboration between academia, industry, and regulators, contributing to a pro-innovation regulatory system, while regulators benefit from an enhanced, efficient, and digitally supported regulation system, leading to faster decision-making. The ultimate beneficiaries are the general public, as the network facilitates the accelerated supply of new, effective medicines, addressing critical healthcare needs promptly and safely and contributing to improved public health outcomes. Overall, the regulatory science and innovation network emerges as a dynamic force advancing healthcare to benefit individuals and communities.

To develop and bring to market a state-of-the-art digital design platform to significantly automate, streamline and accelerate the design, development and manufacturing processes for pharmaceutical products.

New therapeutic products in the pharma industries are invariably large, complex chemical molecules -- e.g., synthetic active ingredients, amino acids, peptides etc. In the consumer goods and food industries, complex emulsions form the backbone of products such as detergents, beauty products, milk and other liquid-based foods. An essential pre-requisite for model-based Digital Design and Production of these materials is the accurate prediction of their physical and other behavioural properties. Quick and reliable property calculations will allow a transformational way of working which will benefit customers, e.g. by accelerating access to novel oncology therapies with improved efficacy.Traditional approaches for material property prediction for complex systems rely primarily on empirical methods that require extensive experimentation and offer limited predictive accuracy beyond the range of experimental data. This severely limits their applicability within Digital Design, where the ability to investigate a wide range of alternatives _in silico_ without the need for extensive experimentation is key.Recent advances in statistical mechanics of fluids are beginning to offer the promise of a more systematic and rigorous approach to addressing at least some key challenges, e.g., the prediction of solid/liquid equilibria (solubility) for pharmaceutical systems of industrial importance, speciation of complex reactive mixtures, and transport properties for a wide range of systems. These academic developments have been paralleled by the emergence of a new commercially-available software code called gPROMS Properties, which incorporates recent academic advances in this area and is already fully coupled within process modelling tools used to underpin Digital Design applications in the pharmaceutics, food and chemicals sectors.Today, gPROMS Properties is being successfully applied to the Oil & Gas and chemical/petrochemical industries, where the systems of interest are primarily gases and simple fluids. This fast-track project aims to develop and extend gPROMS Properties to become an enabling technology able to meet the more complex needs of the formulated products industries, using a two-pronged approach. The technological basis will be developed by expanding the _types_ of systems that can be handled (e.g. emulsions) and the _types_ of properties that can be predicted (e.g. solid/liquid equilibria, micelle formation conditions, and rheological properties). Simultaneously, the _ranges_ of molecules that can be modelled will be expanded by further exploration of publicly available data. These developments will be applied by industrial partners to solve business problems, demonstrating that virtual product and process design in the formulated products industries is now coming within reach.

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