Human-in-the-Loop for retrosynthesis

Thank you for participating in our study on retrosynthetic pathways. This research aims to improve models' suggestions for retrosynthetic paths.

Purpose of the Study

The main objectives of this study are:

• To gather expert feedback on the feasibility and efficiency of these pathways
• To improve our algorithms for predicting optimal synthesis routes

Your Role

As a participant, you will be presented with several retrosynthetic trees. For each tree, we ask you to:

1. Examine the proposed reaction steps
2. Provide feedback on all individual reactions, even good ones
3. Provide feedback on general routes, even good ones

Data properties, functional and known issues

1. Molecules are from JMC
2. The route is solved if the starting material (leaves of the retrosynthetic tree) are commercially available
3. The molecule marked with green frame is in stock, otherwise it has an orange frame
4. Solved and unsolved routes are shown
5. Hover over molecule to see reactive parts
6. Click on the node to see reaction template and double on a molecule to see larger picture (you can copy SMILES to search for the precedent)
7. Works best on normal screen resolution, otherwise, please, downscale the whole page or make the window smaller and reload the page
8. Issue: molecules on hover sometimes appear twisted or overlaid with a shift (can't solve rn, RdKit issues)
9. Issue: sometimes path is too big and it doesn't adjust dynamically to the page, molecules overlap (to be solved)

Privacy and Data Use

All feedback will be anonymized and used solely for research purposes. Your personal information will not be shared or published.

Contact

If you found a bug or have a suggestion to improve the interface, please, send them to varvara.voinarovska@az.com