Easily Visualize Published Reactions in Synthetic Pathways – SYNTHIA 6.5

In the next release of SYNTHIA™ Retrosynthesis Software, users will have the option to include published reactions in predicted pathways. Look for the lime-green nodes in your results to easily visualize published reactions.


For this example, we have run an analysis for Thyrotropin-releasing hormone (THR), a small signal peptide of the central nervous system, that is used as a tool in the treatment of thyroid cancer. We used the General Saved Configuration, which includes the exact published reactions along with the expert-coded rules for predicted chemistry.  

In the results, we can find three kinds of pathways: one with only published reactions, one entirely based on predictive reactions, and one that combines both.  

Pathway A – Published 

Pathway B – Predictive 

Pathway C – Combination

You can find the Database options in the analysis configuration settings, under the ‘Path Ranking’ Tab.

Database Options in SYNTHIA

Databases may be combined as desired. Select 

  • ‘Chemist-coded Reaction Rules’ alone for pathways with only predictive reactions 
  • ‘SPRESI by DeepMatter’ alone for pathways with only published reactions 
  • Both for a mixture of predictive and published reactions 

Additional machine-extracted reaction rules are also available. They may be used to supplement the expert-coded rules, particularly if your structure contains complex aromatic systems, or unusual heterocycles. 

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