The eHiTS flexible docking has proven to be among the most accurate pose prediction tools (http://www.simbiosys.ca/ehits/ehits_validation.html) providing one of the highest enrichment factors based on comparative evaluation studies (http://www.simbiosys.ca/ehits/ehits_enrichment.html). The accurate results of eHiTS have been achieved at the price of longer CPU times in the past, but that has changed with the recent port of the algorithm to the Cell/BE processor (http://www.bio-itworld.com/issues/2008/july-august/simbiosys.html). The revolutionary hardware that powers RoadRunner (the world's current fastest supercomputer) and also available in the low cost SONY PS3 game console, gives eHiTS 30-50 fold speedup compared to a single core Intel/AMD processor. The advantages of the Cell/BE platform over other acceleration techniques (FPGA,GPGPU) will be described, along with the challenges faced during the porting effort. A new proximity data structure is introduced that is optimized for SIMD architectures. It allows efficient evaluation of short range pairwise interactions with optimum cache locality.

Protein-ligand docking on the Cell/BE processor with eHiTS Lightning

240th National Meeting (2010)

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.