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Rapidly design reliable synthesis pathways

The best AI for synthesis planning. Faster-than-ever technology. Simple, yet powerful user interface.

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Molecule One

Get from structure to synthesis in three simple steps

Draw structure

using our simple molecular editor. If you prefer, import using compound name/SMILES/MOL file.

Design synthesis

in no more than a few minutes. Syntheses are ranked by chance of success and your preferred criteria.

View results

in a modern user interface, optimised for viewing diverse pathways along with the necessary supporting information.

Explore diverse results

Quickly access pathways that are most relevant to your particular needs thanks to our filtering and navigation options.

Consult supporting information

Review closely related reactions and conditions from the available reaction database. Browse through different starting materials coming from a selection of vendors provided by our partner companies eMolecules and Mcule.

Export your work

Once you find what you are looking for, export your findings to a PDF file with just a few clicks.

2020 Research Papers

Need to screen 100,000 molecules for synthetic accessibility?
We’ve got you covered.

Synthetic Accessibility Score

  • Estimate synthetic accessibility using actual synthesis pathways, not complexity heuristics
  • Use different complexity measures such as number of steps, route robustness, price of starting materials (and more)
  • Screen up to 5,000 compounds per hour in our standard plan (the throughput can be tailored to your needs. Coming soon: 50k/h with the same computational resources.

The target on the left has a pretty straightforward synthesis, whereas the one on the right poses a significant challenge due to an unusual moiety. Our technology allows distinguishing between them extremely quickly.

The dots represent compounds arranged spatially by Morgan fingerprint similarity. Colouring corresponds to target difficulty assessed by Molecule.one SAS score. Our score finds easy to synthesize compounds in each cluster.

Our approach combines best-in-class, interpretable
AI with excellent user experience. Reach out to us today
to see how we can help you improve your synthesis pipeline.

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Latest from the team of Molecule.one

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Our partners

Amazon Web Services eMolecules nVidia Pistoia Alliance Mcule


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Contact us

Contact us today to find out more about what we do and how we do it. Prototype testing available on request.