LiveDesign ML - RetroSynthesis (Beta) Panel

Using the LiveDesign ML - RetroSynthesis (Beta) Panel

Retrosynthetic analysis deconstructs a target molecule into simpler, commercially available starting materials by reversing known chemical reactions. The analysis works backward from the target compound, identifying bonds that can be disconnected and the precursors needed at each step.

This panel uses LiveDesign ML to explore possible disconnection strategies for each target molecule, applying known chemical transformations to propose candidate disconnections at each step. The most promising pathways are explored further until the intermediates map to commercially available building blocks. A forward verification step then predicts the products of each proposed reaction, filtering out routes that would produce undesired side products or regioisomers. Each route receives a feasibility score reflecting the confidence that the proposed synthesis is practical. The analysis runs on cloud infrastructure, allowing large batches of compounds to be profiled in parallel. For more information, see the LiveDesign ML User Manual.

The panel has two tabs. Use the Setup tab to submit a retrosynthesis job, and the Analysis tab to view the routes and scores from a completed run.

To run a retrosynthesis analysis on the Setup tab:

1. Connect to LiveDesign using the Connect to LiveDesign Dialog Box. The connected LiveDesign instance must have retrosynthesis enabled.

2. Choose the source for the input structures and load them into the panel.

3. Select the LiveDesign project to use for the analysis.

4. Click Run to submit the job.

When structures are sourced from the Workspace or Project Table, the results are incorporated into the Project Table as new properties. When sourced from a file, the results are written to an output file. The job can be monitored in the Job Monitor panel. If the connection to LiveDesign is interrupted or you close Maestro while a job is running, Maestro resumes checking the job's status automatically the next time you open the project and reconnect to LiveDesign.

The results include the following properties that characterize the synthetic feasibility of each compound:

• synthesis_is_solved—whether a feasible route was found.

• synthesis_num_routes—the number of routes identified.

• synthesis_number_of_steps—the number of steps in the top route.

• synthesis_score—the feasibility score for the top route.

• synthesis_difficulty_score—the overall synthesis difficulty score.

• synthesis_forward_score—the confidence that each proposed reaction in the top route produces the intended product.

• synthesis_forward_relative_score—the relative forward verification score for the top route.

To view the routes for a completed run, go to the Analysis tab and load the run's results directory. Select a compound in the results table to display its synthetic routes, and use the arrows to step through the routes. You can save the reaction data for a compound or the image of a route using the .CSV and .SVG links.