UCD Conway principal investigator, Professor Denis Shields and his research team, in conjunction with Siemens IT Solutions have developed innovative analysis software that is accelerating the discovery of potential drug targets.
Results published recently in the Journal of Chemical Information and Modeling of the American Chemical Society describe the strides made by this collaborative research team working at the interface of biochemistry and computing.
Interactions between proteins are fundamental to biological processes. This presents an opportunity to use natural inhibitors or activators as potential drug targets. However, their natural properties do not lend themselves to becoming candidate drugs and they often need to be modified to be effective.
Professor Shields uses the software developed by Siemens to identify and screen vast numbers of compounds, on a scale that would not be feasible on the laboratory bench.
By finding similar structures and potential compatibilities, it may be possible to block surface contacts of the proteins and control their interactions with other proteins. This potential may prove invaluable when it comes to designing novel drug therapies.
This work was supported by Scientific Foundation Ireland and Siemens as Industry Supplement Research Partnership programme between UCD and Siemens Research Ireland. The Irish Centre for High-End Computing (ICHEC) is acknowledged for their computational resources.
