Using a private desktop grid system for accelerating drug discovery

Drug design is a challenging and computationally intensive task. Chemists are often faced with handling huge amounts of data as well as with working with huge amounts of computational resources. This paper shows that using the BOINC system as a private, dedicated desktop grid a community, like the EU CancerGrid chemist community, can easily set up its own high-end infrastructure based on available and inexpensive desktop computers. The CancerGrid Computing System described in the paper can easily be adapted for the needs of other user communities having similar infrastructure requirements.

Research highlights► The CancerGrid Computer System (CCS) is a web-based scientific gateway for chemists. ► CCS integrates a chemical database, a desktop grid and various tools for manipulation. ► The CCS desktop grid is based on a fine-tuned BOINC to provide good performance. ► CCS can easily be adopted to a research community working on any scientific area.