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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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| 243rd ACS
Mar 25-29, 2012
San Diego, CA
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Presentation at the:
in the Skolnik Symposium. Division of
Chemical Information.
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| Zsolt Zsoldos ,
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228th
ACS National Meeting, Philadelphia,
PA,
August 22-26, 2004
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Program Selection:
Division of Chemical Information |
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Conformational
sampling in protein-ligand complex environment
Adequate
conformational sampling
of small molecule ligands is of high importance in flexible ligand
docking as well as in de novo ligand design applications. There are
software tools available to generate low energy conformers of ligands,
i.e. distinct local minima of the conformational strain energy function
of the ligand. Docking and de novo design software often use such sets
of conformers or generate them on the fly by use of dihedral angles
normally associated with low energy conformers. Conformational
statistics of over 5000 high resolution (less than 2.5A) crystal
structure complexes from the PDB will be presented. The experimental
data demonstrates much wider conformational variation in a
protein-ligand complex environment. Requirements are derived from the
data for the necessary conformational sampling space and resolution to
reproduce the experimental data within acceptable bounds for steric
violations. The efficiency of various algorithms to provide the
adequate conformational sampling will be compared.
View presentation
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