IC Synth

ICSYNTH

lnfoChem's ICSYNTH is a powerful computer aided synthesis design tool that enables chemists to generate synthetic pathways for a target molecule. It facilitates innovation by stimulating ideas for alterna­tive or novel synthetic routes that otherwise may not be considered.This leads to improved route design, with benefits such as 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.

Chemical-rules based approach

The ICSYNTH algorithm works with sets of chemical rules (also called transform libraries), automatically generated from reaction databases, using a machine learning approach.The number of transform libraries is only limited by the availability of validated reaction databases. A significant advantage of ICSYNTH's 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.

Team-work in projects

Since version 3.0 ICSYNTH also offers the possibility of analyzing results in projects, by working in a team. This feature 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, saving time and making the team more efficient.

FURTHER INFORMATION

  • New in Version

    • SIMPLYIFIED QUERY SUBMISSION FORM: This new feature enables first-time users to draw a molecule and start a retrosynthetic analysis based on fixed sets of parameters. For the beginning two possible set of results can be obtained, one giving a broad overview of possible chemistry (creative, but subject to more noise) and the other showing reliable chemistry (nearer to literature and what a chemist would expect to see.

    • VISUALIZATION ENHANCEMENTS: Possibility of comparing two different trees for the same target molecule, displaying for example their union or intersection, has been added. Grouped precursors can be now viewed and expanded in the tree, whithout having to open the extra cluster window and smooth switching between reaction graph and tree view has also been integrated.

    • EXPORTS: Selected pathways as well as reactions contained in a specific cluster can be exported in different formats (xls and rdf).
  • New in Version

    • REACTION GRAPH:
      This enhancement of the reaction layout offers 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.
       
    • TEAM-WORK IN PROJECTS:
      This 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.
       
    • IMPROVED ALGORITHM:
      The algorithm responsible for the precursor search has been improved, resulting in better pathway suggestions.
  • New in Version

    • REACTION LAYOUT:
      This new layout shows the target molecule in the middle of the screen, instead as at the top of a tree (tree view). All precursor reactions are visible around the target molecule and highly interactive, enabling light browsing in the results of the retrosynthetic analysis.
       
    • IMPROVED ALGORITHM:
      The algorithm responsible of the precursor search has been successfully developed, resulting in better suggestions in the synthesis tree.
  • New in Version

    • NEW USER INTERFACE:
      This new version of InfoChem’s synthesis planning tool is based on JavaScript and is HTML5 compatible. This allows flexible integration in all standard browsers, avoiding security issues with Java applets.
       
    • IMPROVED ALGORITHM:
      The algorithm responsible of the precursor search has been successfully developed, resulting in better suggestions in the synthesis tree.
  • New in Version

    • IMPROVED ALGORITHM:
      The algorithm responsible of the precursor search has been successfully developed, resulting in better suggestions in the synthesis tree.

    • PRECURSORS GROUPING:
      Users have now the possibility of grouping precursors according to the core structure or to the set of created bonds. This enables to have a better overview of the synthesis pathways, avoiding the repetition of the same chemical transformation.

    • RATINGS EXPORT:
      Users are now able to export detail of the ratings for the different synthesis paths, together with the tree.

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