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Elsevier
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Reaxys Predictive Retrosynthesis accelerates retrosynthetic analysis and prediction

The award-winning Reaxys Predictive Retrosynthesis helps you boost success rates in synthesis route design by combining high-quality reaction data with AI. Reaxys delivers scientifically robust predictions that have been tried and accepted by medicinal and synthetic chemists in pharma, chemical industry and academia.

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Innovation in retrosynthetic analysis

Reaxys and Pending.AI teams have collaboratively developed the award-winning Reaxys Predictive Retrosynthesis solution. Routes can be generated within minutes, helping accelerate synthesis planning for novel compounds and route optimization for known compounds.

  • Ideate: Access chemically feasible and innovative predicted routes, along with published routes

  • Review and edit: Access literature references that informed predicted steps, including conditions and experimental procedures add or remove steps to tailor routes

  • Control cost: Easily select the routes to be taken to the lab as they always end in commercially available starting materials

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

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.

Reaxys Predictive Retrosynthesis

Moritz Classen, Carreira Research Group, talks about predictive retrosynthesis

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."

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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 can support your chemical research and development

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