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Mar 25-29, 2012
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ARChem: Automating Retrosynthetic Chemistry

For chemistry intelligent, automated route design

Overview

ARChem - Route Designer is an expert system aimed at helping chemists design viable synthetic routes for their target molecules. The knowledge of the expert system is automatically derived from reaction databases. The system also relies on databases of readily available starting materials for not breaking up the parts that have already been made.

Benefits



  • Automated extraction of chemical reaction rules from on-line chemical reaction databases (such as ChemInform (also known as CIRX) from Fiz Chemie Berlin, Reaxys from ElsevierThomson Reuters CCR etc.)
  • Easy integration with electronic notebooks, i.e. capability to extract rules from documented in-house synthetic expertise (required input file is RDF file format)
  • Easy plug-in of any starting material database with catalog numbers (e.g. Aldrich, Acros, Alfa Aesar etc.), as well as updated on a regular basis when the suppliers release a new version of their catalogues (note: these usually come in SDF file format)
  • Exhaustive and systematic retrosynthetic search from a target compound to readily available starting materials.
  • Capability to identify published synthetic routes for novel drug-like compounds
  • Routes sorted according to a merit ranking
  • Every step on the route is illustrated with examples from the literature according to the reactions suggested.
  • User  friendly,  web-based front end, example using "Zatosetron" drug molecule as the target:


When more starting materials are used, the system arrives at an even simpler solution:


Interesting to note, that the first published synthesis was much more complex, see:
Robertson, David W.et al. Journal of Medicinal Chemistry, 1992 , vol. 35, # 2 p. 310 - 319

Supported Platforms



Web-based
user interface, therefore the front-end (i.e. what the users see) is supported on any platform incl. Windows, Linux, Mac, Sun, Irix, Aix etc.
Back-end is Unix based, the  computation  engine has support for high-performance computing, Linux clusters , job scheduling via LSF.


[ARChem Links]
[Product Video]
Introducing ARChem for Synthesizing Ideas

Copyright 2011 SimBioSys Inc., All rights reserved.