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New: Reaxys Predictive Retrosynthesis & Medicinal Chemistry

Date of news: 23 May 2022

Reaxys met moleculen aan zijkant

Reaxys has been expanded with two components: Predictive Retrosynthesis and Medicinal Chemistry. The Predictive Retrosynthesis tool gives different retrosyntheses in a short amount of time, for known and novel, unknown compounds. The database Medicinal Chemistry allows you to search Reaxys for compounds that are reported as bioactive.

Predictive retrosynthesis

The option to plan a retrosythesis in Reaxys already existed, but with the added module the tool has become more valuable: the use of artificial intelligence allows you to see the retrosyntheses of unkown connections. A few organic chemists tested it and were very positive about this tool

There is no need to install this tool separately. Once you have opened the tab Retrosynthesis in Reaxys you will not only see “Published” on the right hand side but “Prediction” too. Here you can adjust the parameters. It is also possible to add your own database of available starting material.

Medicinal chemistry

The Medicinal Chemistry component has automatically been added to our current Reaxys subscription. There is no need to log in separately: use Reaxys like you are used to. You can find pharmacokinetic properties, such as toxicity, off-target activity, metabolic and transport of the connections. This helps to easily find leads, optimize or reuse them.

More information

Both tools have been integrated in the Reaxys database. These are beta versions. They are still working on improvements. Searches reveal the results. Would you like to know how it all works? Watch the webinars.

Do you have questions? We are happy to help. Please send an email, call, or drop by the library.
Team Library of Science
Library Guide Science