Supporting quantum computing in the UK pharmaceutical industry

Recently, a collaborative editorial was released in Drug Discovery Today discussing our work with AstraZeneca and IBM in quantum computing, and the potential for this technology to solve specified challenges in the pharmaceutical industry.

We support UK industry in exploring and adopting cutting-edge digital technologies, such as quantum computing. Previously being perceived as a long-term academic pursuit, quantum computing is now beginning to show potential for real-world applications.

The opportunities lie in solving “accuracy-limited problems”, areas where having more precise answers unlock better outcomes downstream. In pharmaceuticals, this might mean improved reaction efficiency, reduced development time, or lower chemical waste. Addressing these challenges successfully with even a small gain in accuracy can make a major difference to both commercial and scientific success.

Our collaboration with AstraZeneca highlights this shift. In an editorial published in Drug Discovery Today, our researchers alongside those from AstraZeneca and IBM outlined how quantum computing could play a role in improving the accuracy and efficiency of the drug discovery and development (DDD) pipeline. For us, this collaboration represents a significant milestone – a major global pharmaceutical company making a serious, research-led commitment to exploring quantum computing as a practical tool.

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What’s different about this work?

Many companies are watching quantum computing with interest, and some have started to test its potential on real industry problems. AstraZeneca’s approach has been developed with support through the Hartree National Centre for Digital Innovation (HNCDI). HNCDI is a joint programme resulting from a five-year partnership between ourselves and IBM to explore new technologies, such as AI and quantum computing, and is grounded in concrete research questions and data from ongoing R&D work. 

Rather than general claims about future potential, the editorial focuses on specific accuracy-limited problems in pharmaceutical research where quantum computing could lead to more precise results, and therefore better decisions and more efficient processes: 

• Proton-coupled electron transfer – a type of chemical reaction where the movement of a proton (a hydrogen nucleus) and an electron are linked. These reactions are important in many biological and synthetic processes but are hard to model accurately with classical computers. Better modelling here could support improved understanding of enzyme behaviour or help design more effective catalysts.

• Reaction barrier modelling – understanding how much energy is required to trigger a chemical reaction. This is especially relevant in enantioselective catalysis, where the goal is to favour one molecular shape over another to produce high-purity drugs. More accurate simulations could help chemists improve selectivity, reduce trial-and-error experimentation and minimise costly by-product production.

• Nuclear quantum effects – phenomena like quantum tunnelling, where particles such as protons can pass through energy barriers that would be insurmountable under classical physics. These effects can influence reaction rates and product yields, especially during the manufacturing of active pharmaceutical ingredients. Capturing these effects could support better prediction of process outcomes and help optimise manufacturing efficiency.

These are all areas where modelling limitations on classical computers restrict progress. Greater accuracy in simulations could have measurable benefits: improving reaction yield, reducing development time and cost, or cutting down on material and energy waste. Modelling these phenomena often exceeds the capabilities of supercomputers, this is where quantum computing shows promise.

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Why quantum?

Quantum computers operate on fundamentally different principles to classical machines. Instead of bits, which are either 0 or 1, quantum computers use qubits which can exist in multiple states simultaneously thanks to quantum superposition. This allows them to represent complex molecular systems more efficiently, particularly when it comes to simulating the behaviour of electrons and atomic nuclei, making them uniquely suited for application with accuracy-limited problems.

While today’s quantum hardware is still in development and comes with significant technical limitations, early work has shown that quantum algorithms could eventually enable much more accurate and scalable simulations of molecular systems.  

Quantum computing holds exciting potential to transform drug discovery and development—especially when applied to the right challenges, where its unique strengths can truly shine.

Dr. Anders Broo, Executive Director, AstraZeneca

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Our role at the Hartree Centre

We are helping organisations like AstraZeneca evaluate emerging technologies, with a focus on real applications and measurable outcomes. Through HNCDI, we’ve worked with AstraZeneca’s scientists and IBM’s quantum researchers to identify where quantum computing could provide an advantage. Not by replacing existing methods, but by enhancing areas where classical computing reaches its limit with accuracy-limited problems.

This kind of research-led, industry-focused collaboration is exactly what we believe is needed to make progress in a rapidly evolving field like quantum computing.

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Building realistic foundations

Quantum computing won’t transform drug discovery overnight. There are still many challenges to solve, from improving algorithm efficiency to overcoming hardware constraints, But this collaboration is a clear signal that forward-looking industry leaders are now engaging seriously with the possibilities that quantum computing could bring. Crucially, these industry leaders are targeting specific scientific problems with strong industrial relevance, where improved solutions to accuracy-limited problems could lead directly to cost-savings, faster development or improved outcomes. By working on clearly defined challenges, we’re helping to move quantum computing out of the lab and into the applied research environment.