[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
|
|
|
|
|
SimBioSys' products related presentation at
the:
Toronto, Ontario, Canada, March 02, 2010
Session: Tuesday, March 2nd, 2010
from 6:00 PM; Oral
Algorithmic and mathematical challenges in protein-ligand docking and scoring
Presenter: Zsolt Zsoldos, view
abstract view: presentation at the Fields Inst.
Scientific and technological advancements during the past two decades have altered the way pharmaceutical
research produces new bioactive molecules. Traditional "trial and error" drug discovery efforts are
gradually replaced by structure based rational drug design, virtual screening(VS) and 3D modelling.
There are two approaches for VS, ligand-based similarity search and docking. The flexible ligand docking
problem is divided into two subproblems: pose/conformation search and scoring function. The search
algorithm must be fast, provide a manageable number of candidates, and be able to find the optimal
pose/conformation of the complex. In eHiTS, both the receptor cavity and the candidate ligands are
described by geometric shape and chemical feature graph based on distorted polyhedra. The graphs are
mapped to each other with a specialized clique detection algorithm. A linear time complexity matching
algorithm will also be presented that guarantees the solution with optimal score. The scoring sub-problem
can be solved with various approaches including physical, empirical and statistics based models of the
interactions. A new statistical model will be described that is based on interacting surface points and
their normal vectors.
|
Back to:
All Presentations
or Upcoming Events
|
|
|
