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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
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Presentation at the: 232rd ACS National Meeting, San Francisco, USA, Sept. 2006
Virtual Ligand Screening with eHiTS
Zsolt Zsoldos1, Darryl Reid1, Aniko Simon1, Bashir S. Sadjad1 and A Peter Johnson2
(1) SimBioSys Inc., 135 Queen's Plate Drive, Unit 520, Toronto, ON, M9W 6V1 Canada
(2) School of Chemistry, University of Leeds, Leeds, LS2 9JT, United Kingdom
Abstract:
Virtual Ligand Screening (VLS) has become an integral part of the drug design process for many pharmaceutical companies. In protein structure based VLS the aim is to find a ligand that has a high binding affinity to the target receptor whose 3D structure is known. Ligand similarity searches also provide a very powerful method of quickly screening large databases of ligands to identify possible hits. This presentation will describe the docking tool eHiTS and its seamless integration with a new ligand-based pre-screening filter tool, eHiTS_Filter. eHiTS_Filter uses 23 surface point types (chemical property identifiers) to create a feature vector of active and presumed inactive ligands. The filter is then trained to recognize active ligands and can then be used to screen large databases of ligands extremely rapidly (5-7 ligands per second per cpu). eHiTS_Filter has been integrated into eHiTS to allow for docking poses to be generated for the top N% of the database as ranked by eHiTS_Filter. Enrichment results obtained over a wide range of receptor families consistently show that eHiTS_Filter is able to recover ~80% of the actives in the top 10% of a screened database.
For more information, see the company's web site: http://www.simbiosys.com/ehits/ehits_filter.html
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Full Presentation
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