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InfoChem's ICSYNTH is a powerful computer aided synthesis design tool that enables chemists to generate synthetic pathways for a target molecule. The benefit is that ICSYNTH can facilitate innovation by stimulating ideas for alternative or novel synthetic routes that otherwise may not be considered. This may lead to improved route design, for example shorter pathways or more economical reaction modifications.

After inputting the target, users can select different synthetic strategies depending on requirements. ICSYNTH then automatically generates a multistep interactive synthesis tree – each node on the tree representing a precursor. The advantages are that the suggested reactions are based on, and linked to, published reactions (or their analogs) and the precursor availability is automatically checked in commercial catalogs. Users can modify the synthesis tree or select precursors for further analysis.

At the heart of ICSYNTH is an algorithmic chemical knowledge base of transform libraries that are automatically generated from reaction databases. The number of transform libraries is only limited by the availability of validated reaction databases.
A significant advantage of ICSYNTHs concept is the possibility of generating rapidly and straightforwardly in-house libraries of transforms based on companies’ proprietary and confidential reaction data (e.g. ELNs), for private use in their own ICSYNTH installations.
Two major enhancements characterize version 3.0 of ICSYNTH, launched in June 2017. First, the reaction layout view introduced with V.2.2 has been enhanced to become a genuine reaction graph: precursors can be visualized as molecules or just kept as nodes. The side panel enables magnification of the information in the graph, giving users an immediate scan of the highlighted reaction, empowering easy browsing of the retrosynthetic analysis results. The second major improvement provides the possibility of working in a team. ICSYNTH V.3.0 enables project managers to define user groups able to work on the same target molecule, adding comments and exchanging information directly in the web-application. Click here to see a complete version history.

How does it work?

ICSYNTH takes advantage of the automatic generation of chemically meaningfull precursors from accredited reaction databases (license required), such as:

The transform libraries produced during the automatic process are the basis for the chemical knowledge of the software.
Furthermore, a direct link from the suggested transformation to the original reaction described in the literature enables the user to decide if the proposed synthesis path is acceptable.

System Requirements

Further Information

Version history

New in Version 3.0

New in Version 2.2

New in Version 2.0

New in Version 1.4

Last modification: July 25, 2017.

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