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Reaxys Predictive Retrosynthesis accelerates retrosynthetic analysis

Boost success rates in synthetic chemistry. Reaxys combines high-quality reaction data with AI to deliver scientifically robust predictions. These predictions have been tried and accepted by medicinal and synthetic chemists in the pharmaceutical and chemical industries and in academia.

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Lonza case study for Reaxys Predictive Retrosynthesis

Lonza’s Small Molecules division proves Reaxys Predictive Retrosynthesis delivers shorter and more effective routes

Download the Lonza case study

Innovation in retrosynthetic analysis

Reaxys has partnered with the most innovative AI companies, Iktos and Pending.AI, to develop best-in-class predictive retrosynthesis models based on Reaxys’ high-quality reaction data. Our customers can select either of the retrosynthesis solutions that best fits their needs to:

Ideate quickly: Access predicted routes in minutes, along with experimental procedures, to quickly assess route feasibility and take it to the lab.
Unlock synthetic challenges: Get innovative disconnections supported by literature references; validate new ideas with the latest research.
Control selectivity: Apply chemo-, regio- and stereoselective strategies to support retrosynthesis of drug-like molecules.
Create custom routes: Define intermediaries to include or exclude; add or remove steps to tailor routes to your specific chemistry needs.
Control costs: Design routes while limiting the cost of building blocks; all routes end in commercially available starting materials.
Upskill teams: Access literature references that informed predicted steps, including conditions and experimental procedures.

The best-in-class AI for chemical synthesis now available via API

Computational chemistry and data science teams can now use Reaxys Predictive Retrosynthesis’ intuitive API to integrate the predictive models into chemistry ecosystems. Run searches for hundreds of compounds at the same time to accelerate projects and seamlessly incorporate into workflow systems.

AI and the largest database of chemical reactions yields robust predicted retrosynthesis routes

Reaxys Predictive Retrosynthesis

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Retrosynthetic analysis once relied solely on a chemist’s expertise and time. The award-winning Reaxys Predictive Retrosynthesis changes that paradigm. It augments your knowledge with robust predicted routes by applying AI to the world’s largest database of chemical reactions. Get faster answers for a broader range of molecules with Reaxys Predictive Retrosynthesis.

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Moritz Classen, Carreira Research Group, talks about predictive retrosynthesis

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See reaction routes tested in Reaxys Predictive Retrosynthesis by Moritz Classen of the Carreira Research Group, ETH Zurich. Find out why Moritz calls the tool user friendly and a time saver, while it uncovers "... chemistry you didn’t know anything about — which can be super inspiring."

Using Reaxys Predictive Retrosynthesis

Reaxys Retrosynthesis input screen where structural formula and parameters are entered — Enter the target molecule and select parameters. Choose among parameters for diversity and speed, and from libraries of building blocks. You can also add information from preferred vendors.

Screenshot of the Retrosynthesis section in Reaxys showing various routes for a molecule — Get all published and predicted routes for a molecule in one view. Compare the number of steps per route, the route linearity and confidence ranking. Export routes in multiple formats to share and add to electronic lab notebooks.

Screenshot of the Retrosynthesis section in Reaxys focusing on substance availability — Find purchasable or in-house starting materials. Integrate your own library of starting materials, stockroom compounds or proprietary molecules.

Reaxys Predictive Retrosynthesis accelerates retrosynthetic analysis

Reaxys illustration