[Product Releases]
|
|
|
|
|
[Blog]
|
|
Most recent post
|
[News]
|
|
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
|
[Events]
|
| 243rd ACS
Mar 25-29, 2012
San Diego, CA
see >> more
|
|
|
|
|
Presentation at the: SABPA Science &
Technology Forum:
March 17, 2007, San Diego, CA, USA.
Fragment based flexible ligand docking
and screening with eHiTS
Darryl Reid, MSc, SimBioSys,
Inc.
Abstract:
The challenge of rational drug discovery often
involves combining
several different computational methods to help generate and analyze
enough information about your system of interest. eHiTS Filter is a
ligand based screening tool that uses a surface property based
pseudo-pharmacophore to determine molecular similarity. This method has
been shown to enrich data sets with molecules that are more likely to
bind to target receptors. Used as a pre-screening tool for docking,
eHiTS Filter can dramatically reduce the computational time need to
screen a full database, while still giving you the docked poses of the
most interesting structures. eHiTS is a systematic and exhaustive
fragment based docking program that generates very good binding poses
for potential ligands. The CheVi visualization package shows the
interactions between ligands and receptors in a very unique way which
assists in better understanding of the binding at the active site.
For
more information on these products, see our web site: http://www.simbiosys.com/products/
|
Full Presentation
|
|
|
