Subject: CCL: Announcing eHiTS flexible ligand docking

From: Aniko Simon <aniko[at]simbiosys.ca>
Date: Tue, 10 Jun 2003 07:50:04 -0400

SimBioSys, Inc. is pleased to announce the release of a new docking program:
eHiTS (electronic High Throughput Screening), which is a software suite for 
fast, accurate flexible ligand docking and is also suitable for virtual 
screening of large databases.

Features
* Accurate (see results: http://www.simbiosys.ca/ehits/ehits_validation.html)
* Fast (see results: http://www.simbiosys.ca/ehits/ehits_speed.html):
  - Typical docking speed per ligand per CPU is a few seconds in VHTS mode,
  - Accurate ligand docking is usually performed in under a minute.
* Fully Automated (i.e. no need for any manual preprocessing or 
  pre-modelling):
  - Automatic pocket detection on the protein surface
  - Automatic assignment of partial charges to atoms
  - Determines protonation states using all alternatives in a single docking
    run
  - Automatic correction for common PDB file format errors
* Customizable scoring function:
  - Parameters and weights of all scoring components can be adjusted
  - automatic training utility to optimise the scoring parameters for a
    specific set of ligand-receptor complexes
* Parallel execution is supported (SMP, Linux clusters, distributed grid
  computing)
* Systematic search method on continuous search space making it truly
  exhaustive (i.e. not limited to discrete dihedral angle samples or grid
  positions)
* Reliable, reproducible results (no random stochastic or evolutionary
  elements)

Availability
eHiTS is currently available on Unix platforms (e.g. Linux and SGI/Irix)

For more information about eHiTS please visit our website at:
http://www.simbiosys.ca/ or contact us at info[at]simbiosys.ca
--
Aniko Simon Ph.D., aniko[at]simbiosys.ca, http://www.simbiosys.ca/