Automating Retrosynthetic Chemistry
chemistry intelligent, automated route design
ARChem - Route Designer is
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.
- 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 Elsevier, Thomson 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:
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