[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
|
|
|
|
|
eHiTS: electronic High Throughput Screening
Zsolt Zsoldos1, A. Peter Johnson2,
Aniko Simon1, Irina Szabo1, Zsolt Szabo1
and David Fung1
(1) SimBioSys Inc., 135 Queen's Plate
Drive, Unit 355, Toronto, ON, M9W 6V1 Canada
(2) Institute for Computer Applications
in Molecular Sciences (ICAMS), Department of Chemistry, University of
Leeds, Leeds, UK LS2 9JT
Abstract:
eHiTS is an exhaustive flexible docking method which reaches the
speed range of a few seconds per ligand, yet it provides higher accuracy
than any other docking method published to date.
Both the receptor cavity and the candidate ligands are described by a
geometric shape and chemical feature graph based on distorted polyhedra.
The graphs are mapped to each other with a fast systematic graph matching
algorithm. This method typically generates millions of flexible ligand poses
for a given receptor in a matter of seconds. The evaluation of such a vast
set of poses demands a quick scoring function with reliable filtering abilities.
eHiTS employs a radically new scoring approach based on local surface
point contact evaluation. Properties of surface points are assigned with
fine granularity, e.g. surface point properties of a polar atom in an aromatic
ring would be very different along the edge of the ring from the faces of
the ring. Hydrogen bonding is also expressed as localized and concentrated
surface property along the specific proton or electron pair donation directions.
Receptor surface points are also assigned pocket-depth information to express
differences in dielectric constants on solvated surface points and deeply
embedded cavity points.
eHiTS was validated on a set of 390 PDB complex structures, and it is
demonstrated that the program can identify the correct docking pose within
2A RMSD from the X-ray ligand for over 90% of the cases.
For more information,
see the company's web site: http://www.simbiosys.com/
|
Full Presentation
|
|
|
