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.
Example
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.
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.
