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IBM's Systems & Technology Group releases a white paper with
eHiTS & Cell
Oct 2008 Can we trust docking results? Evaluation of seven commonly used programs on PDBbind database
Sept 2010
EPA's ToxCastTM project will use SimBioSys' eHiTS as docking engine
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| 240th ACS
Aug 22-26, 2010
Boston, MA, USA
booth #945
see >> more
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ARChem:
Automating Retrosynthetic Chemistry
For
chemistry intelligent, automated route design
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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 MOS
from Accelrys, Beilstein from Elsevier, etc.)
- Easy integration with electronic notebooks,
i.e. capability to extract rules from documented inhouse synthetic
expertise.
- Easy plug-in of any starting material database
with catalog numbers (e.g. Aldrich,
Acros, Alfa Aesar etc.)
- 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 is arriving to even simpler solution:  Interesting to note, that the first published synthesis was much more complex, see:
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.
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