CINF 9 |
| 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: http://www.simbiosys.ca/ehits/ |
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Advances in Virtual High-Throughput Screening
9:00 AM-11:30 AM, Sunday, 10 September 2006 Moscone Center -- Room 125, Oral
Division of Chemical Information |