Output of e-Science project helps GSK speed up drug discovery

The pharmaceutical company GSK is using an output of a UK e-Science project to speed up the process of drug discovery. Integrative analytics technology, originating from Discovery Net, is enabling GSK's chemists to explore the world of virtual molecules and to select compounds of interest from the millions screened by modern high throughput devices.

Before such devices were common, just ten to 15 years ago, a chemist would have analysed hundreds of compounds annually. Now, he or she may be faced with data on tens of millions of compounds a year. "At GSK, we're trying to look for opportunities to deliver drugs to patients more quickly. We've invested in automating the early phase of the drug discovery process, but this has presented us with lots of informatics challenges," says Stephen Calvert, GSK Vice-President for Cheminformatics.

The new automated processes can be changed quickly in response to changes in scientific understanding, but the supporting software, built using traditional approaches, cannot be changed on the same timescale. "The IT has become the bottleneck in evolving the science," says Stephen. So GSK decided to look for IT technologies that chemists, rather than computer scientists, could use to retrieve and analyse data rapidly. "We wanted to match the cycle of change and hand control of the decision-making process back to the scientists," he says.

InforSense KDE, an output of Discovery Net, met these two challenges. Discovery Net is a pilot project funded by the Engineering and Physical Sciences Research Council's e-Science Core Programme. "KDE is different from traditional technologies because you can build it as you go. The scientists now have an environment that they can modify themselves. We can build a new utility and plug it in to KDE without having to test the whole application. This means we can turn something around in a few weeks instead of three or more months. It is starting to make a significant differen

Contact: Judy Redfearn
Engineering and Physical Sciences Research Council

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