Imperial launches a new era of digital chemistry


Imperial has launched a new Institute for Digital Molecular Design and Fabrication, aiming to transform the way chemistry is done.

Using new highly automated and data-driven approaches, the Institute (known as DigiFAB), will help accelerate the development of new chemicals and materials important for areas including agriculture, new energy systems, sustainability, and health, including new drugs.

At the launch event, Director of DigiFAB Professor Sophia Yaliraki, from the Department of Chemistry at Imperial, gave the example of the development of new antibiotics.

We’re uniquely placed to deliver the vision of DigiFAB and to make a true impact on society Professor Ian Walmsley Provost

In recent decades, few new classes of antibiotics have been discovered, and at the same time there has been a huge rise in antibiotic resistance, making the need to find new antibiotic molecules more important than ever.

Professor Yaliraki explained: “Discovering and developing chemicals with desired properties, whether these are medicinal, materials, or other chemicals, is a very slow and expensive process. For example, for a drug to go from discovery to market, it usually takes more than a decade and $1 billion. If anything, the past year has brought to the fore that we can no longer accept such timescales.”

Designing chemicals and materials with certain desired properties is difficult because there are so many possibilities – there are more ways to combine molecules than there are atoms in the solar system. Molecules are also complex in their reactions – it’s not easy to predict how molecules will combine even when you know which properties each different molecule is likely to provide.

Digital chemistry revolution

This is where digital chemistry comes in. Data obtained from experiments, both old and new, will be analysed with machine-learning and artificial intelligence (AI) techniques to allow potential new molecules to be simulated before they are made.

Illustrion of a robot arm holding a chemistry flaskAutomation will also play a large role in making experiments themselves more efficient – for example, using robotics to run parallel experiments with slightly different parameters, such as different temperatures or ratios of raw materials.

Artificial intelligence could also play a role at this stage, learning from real-time data collection and tweaking subsequent reactions based on what it determines to be more efficient, removing the need for time-consuming and error-prone human analysis.

These techniques will have consideration of the eventual manufacturing process built in, making sure any reactions can be scaled up and mass-produced. All of these innovations aim to make chemical development more efficient, which will accelerate discovery and improve sustainability by reducing waste in the process.

True impact on society

The Department of Chemistry’s new labs at the Molecular Sciences Research Hub encourage interdisciplinary research and benefit from co-location with industry, businesses, and the local community across the White City area.

Professor Ian Walmsley, Provost of Imperial, said: “With the College’s great strengths education and public engagement, our commitment to interdisciplinary research, our strong collaborations with industry, and the entrepreneurial spirit the Department of Chemistry brings to all its activities, we’re uniquely placed to deliver the vision of DigiFAB and to make a true impact on society.”

DigiFAB also has an equally important focus on training the next generation of digital chemists, ensuring they are educated in data and automation techniques, including through the EPSRC Centre for Doctoral Training in Next Generation Synthesis & Reaction Technology and a new MSc in Digital Chemistry.

Watch the launch

The launch event, which you can watch in full below (minus the talk from Dr Kim Jelfs and Dr Becky Greenaway), also featured talks from internal and external speakers about the promise of digital chemistry.

Professor Ian Walmsley, Provost of Imperial, explained how DigiFAB is a key pillar of the College’s new Academic Strategy, which has the aim of providing benefit to society at its heart.

Dr Alex Broomsgrove, Head of Advanced Materials at funding body the Engineering and Physical Sciences Research Council, explained the Council’s vision and recent investments in advanced materials and future manufacturing, including initiatives like Imperial’s ROAR lab, a key component of DigiFAB.

Dr Kim Jelfs and Dr Becky Greenaway, DigiFAB leads from the Department of Chemistry at Imperial, talked about how their collaboration, which brings together computation and automation to accelerate the discovery of new porous materials, adopts the ethos of the digital chemistry pipeline fostered by DigiFAB.

Illustration of computerThese materials could have applications in molecular separations, which are crucial for providing raw materials in many processes. However, about half of molecular separations are currently done via distillation, which is a very energy-intensive process, making up around 10-15 per cent of world energy use. Using membranes that incorporate porous materials for selective separations could reduce this by up to 90 per cent.

By further building on the digital chemistry pipeline, for example by data mining literature and using simulations to make quicker predictions, coupled with autonomous labs and methods to ensure it is feasible to synthesise the molecules, the team hopes they will be able to create many more molecules of interest.

Professor Lee Cronin, Regius Chair of Chemistry at the University of Glasgow, delivered the keynote address about his work creating robotic platforms and a universal ‘chemputer’ language to allow any lab to go digital.

Professor Donna Blackmond, from The Scripps Research Institute and Chair of the DigiFAB External Advisory Board, explored the opportunities and challenges for data-rich chemistry in the pharmaceutical industry.

She traced the history of efforts to understand reactions better in drug manufacture, beginning with the need to more efficiently create large volumes of drugs for HIV, and looked forward to the vision for the industry in 2030: can productivity be increased ten-fold? For this, she said, data on reactions, both successful and failed, is crucial, as are the tools to analyse them.

Finally, Professor Oscar Ces, Head of Department of Chemistry at Imperial, gave an overview of the history of Imperial that led up to DigiFAB over a decade, which was shaped by a horizon-scanning exercise on what the future of chemistry should be.

To keep up with all the latest news from DigiFAB, you can join the mailing list.


Hayley Dunning

Hayley Dunning
Communications Division

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