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[News]
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Can we trust docking results?
Sept 2010 IBM Systems and Technology Group releases a white paper with eHiTS and Cell
Oct 2008
EPA's ToxCastTM project will use SimBioSys' eHiTS as docking engine
Nov, 2007
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[Events]
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| 243rd ACS
Mar 25-29, 2012
San Diego, CA
see >> more
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to be held in Salt Lake City, UT, Mar 22 - 26, 2009
Presentation in COMP 1,
SESSION:
Advancing Computational Chemistry through High-Performance Computing:
From the Workstation to Petascale and Beyond: Michael Dewar Memorial
Symposium
Sunday, March 22, 2009 from 8:30 AM to 9:10 AM
Docking performance accelerated 30-50 fold on the Cell/BE processor
Zsolt Zsoldos
SimBioSys Inc., 135 Queen's Plate Dr, Unit 520, Toronto, ON M9W 6V1, Canada
Abstract:
The eHiTS flexible docking has proven to be among the most accurate pose prediction tools (http://www.simbiosys.com/ehits/ehits_validation.html) providing one of the highest enrichment factors based on comparative evaluation studies (http://www.simbiosys.com/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.
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Full Presentation
Back to the other SimBioSys related
Spring ACS, 2009 presentations: [1], [2], [3], [4], [5], [6]. [7] Back to the SimBioSys:
All Presentations or Upcoming Events
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