Find Bond Disconnection - Bond as ‘Reaction Center’

This feature allows you to explore chemistry around a particular disconnection by defining a bond as ‘Reaction Center’. Once the analysis is started, SYNTHIA™ will find pathways that include reactions forming the highlighted bonds.

This could be used for exploring new synthetic routes by forcing results through reactions you have not tried yet, or to check which reactions may be used to make a particular bond.

Note: You may want to increase the number of iterations for your analysis. This will give SYNTHIA™ a chance to explore more options to make the bonds defined as ‘Reaction Center’, 2000 to 5000 iterations for a simple molecule, 10000 iterations for a complex molecule, with stereocenters or complex ring systems. You can always stop the analysis when you are satisfied with the suggested results.

If you want to find specific bond disconnections in your target molecule, you may define the bonds as Reaction Center by following the steps below:

• Draw the desired structure in the molecule editor,

• Highlight the bonds that should be favored,
• The selection turns green,

• Double click on one of the selected bonds to open the bond menu,
• Under ‘Reaction Center’, select ‘Center’ and click ‘Apply’,

• Select your analysis parameters,
  
• Start the analysis.

Note: The bonds defined as ‘Reaction Center’ will be marked with a ‘#’ next to the structure in the dashboard.