Validating synthetic feasibility of computationally designed molecules

Computationally generated hits are only useful if they're synthetically accessible. This tutorial uses batch retrosynthesis to triage a list of candidate structures by tractability before committing wet-lab resources.

Steps

1. Export your hit list from the docking, generative-model, or virtual-screen workflow as SMILES (one per line, plain text).
2. Open Submissions → Library Synthesis and pick the Quick List mode.
3. Paste the hit list into the input. Or upload a .smi, .csv, or .sdf file.
4. Submit. Each candidate runs as its own retrosynthesis.
5. When the library completes, the dashboard auto-runs convergence analysis across all results. Open the convergence panel to see shared intermediates across the hit set.
6. Review each hit's top route. Triage criteria:
   • High confidence routes (well-precedented chemistry).
   • Short routes (fewer steps to bench-tested compound).
   • Commercially available starting materials (turn on the commercial stock filter before submission, or check vendor badges in each result).
7. Promote the tractable subset to your synthesis queue. Park the rest, or rerun them with a deeper precedent setting if you suspect the model just didn't find the route on first pass.

Output

A ranked list of synthesizable hits with concrete routes attached, vs a flat hit-list of which compounds you can't immediately make. Saves months of false-start chemistry.