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Discovering Drugs From The Comfort Of The Cloud

The Department of Chemistry's spin-out InhibOx develops technologies that are revolutionising computer-aided drug discovery.
When it comes to drug discovery, one of the biggest problems is a bewildering range of choice. With millions of molecules that could be used therapeutically, researchers have a tough task choosing which ones to work with. But technology from the University of Oxford’s Department of Chemistry is changing that - by automating the drug discovery process using cloud computing.

Back in 2001, a project known as Screensaver Lifesaver, led by Professor Graham Richards, set out to build a database of billions of drug-like molecules. Software developed in the Department of Chemistry used the idle processing power of volunteers’ computers around the globe to screen molecules and assess whether they might make potent inhibitors of human proteins for the treatment of cancer. The concept was simple: ruling out compounds that would not be pharmaceutically beneficial meant that resources could be efficiently concentrated on a smaller number of promising molecules.

The project was incredibly successful, and over 3.5 million personal computers in more than 200 countries were used to screen 3.5 billion molecules for their cancer-fighting potential. It remains, to this day, the world’s biggest-ever computational chemistry experiment. But not only did it produce a wealth of drug leads, it also showed for the first time both the viability of virtual screening using a grid of personal computers and the value of operating at such a huge scale.

This idea is at the core of the spin-out company InhibOx Ltd (, which takes the basic concept of the Department of Chemistry’s Screensaver Lifesaver project through to a commercial implementation. To do that, InhibOx are providing industry with tools that allow them to quickly and conveniently screen a wealth of compounds to assess which are most likely to prove efficacious in patients. It is a technology they refer to as computer-aided drug discovery - and it is having a big effect on the pharmaceutical industry.

In fact, InhibOx holds the most rigorous and powerful virtual screening facilities available across the entire pharmaceutical market. Its proprietary Scopius database of over 110 million available and easily-synthesized compounds contains 3D models, multiple conformations and an array of calculated shape and electronic properties. It is the world’s largest screening database, and the only fully-curated resource of its type.

Researchers at InhibOx have also developed custom, ultra-fast systems that search this database to calculate which groups of molecules are likely to produce clinically desirable pharmacological effects. The InhibOx tools are also capable of matching molecules to proteins receptors in order to identify optimal positions, orientations and conformations of molecules with respect to a given protein receptor or enzyme. Not only can their systems find appropriate molecules, then, but they can also determine which are likely to be the most selective - massively improving the cost-efficiency of the drug discovery process.

All of this requires significant computing resources, of course, and InhibOx has pioneered the application of cloud computing in drug discovery in the development of Scopius and its associated search technologies. The screensaver concept has moved on from millions of laptops to business-strength cloud computing platforms, making it perfectly suited for industrial environments.

These benefits are already being used by biotech start-ups and pharmaceutical heavyweights in Europe and the USA to identify possible drugs much more quickly than ever before - significantly cutting costs, but also minimizing the time taken to get drugs in the development pipeline. All told, it is an impressive outcome for a research project that started life as a University of Oxford screensaver.