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[Blog]
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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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| 240th ACS
Aug 22-26, 2010
Boston, MA, USA
booth #945
see >> more
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booth #619
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Scaffold hopping with a new QSAR descriptor: LASSO
Date & Time: Tue., Aug 21, 2007
11:00 - 11:30 am
Location: booth# 619
Repeated: Tue., Aug 21, 2007 12:00 - 12:30 pm
Abstract:
Finding the next best in class drug candidate that is free of IP constraints is the number one goal of many in the pharmaceutical industry. Ligand similarity searches have long been used to find new lead candidates. These approaches are often plagued by finding molecules with similar chemotypes. The new interacting surface point type (ISPT) QSAR descriptor is conformation independent and is fuzzy enough for lead hopping or scaffold hopping applications. This demonstration will show how easy it is to use the ISPT descriptor within the ligand similarity searching tool, eHiTS LASSO, to find ligands with new chemotypes not found in the training sets.
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Back to the SimBioSys ACS 2007 Event Page
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