Accelerating synthetic chemistry with a predictive retrosynthesis solution

Posted on August 12th, 2021 by Ann-Marie Roche in AI & Data

In most aspects
of life, we think of “endless possibilities” as a good thing. But in science,
the wealth of possibilities can be daunting. Pharmaceutical researchers
typically start with a disease that they want to tackle, find a target, and
then try to identify compounds which interact with that target. There may be
around 200-300 drug candidates per project, and synthesis planning and
execution usually takes four to eight weeks per drug candidate. This process
requires many chemists and a huge, costly effort to proceed.

However, we are
finding that data-driven approaches can accelerate and improve the
time-consuming process of drug discovery. The right combination of high-quality
data and machine learning technology helps researchers focus on the most promising
of those endless possibilities.

For chemists looking to make a novel substance, predictive retrosynthesis is an attractive new technology to help generate ideas and do synthesis planning and design. Reaxys has partnered with Pending.AI to create a predictive retrosynthesis tool that integrates each company’s expertise – data in the Reaxys chemistry reaction knowledge base and deep learning from Pending.AI – to support the search for synthetic routes to take to the lab.

In this recent webinar, scientists behind the tool went into greater depth about the processes that it performs to predict new synthesis routes, saving users time and giving them confidence that they are making informed decisions.

They also showed
how the tool, built with researcher needs in mind, allows users to visualize
the following:

• all the published routes together
  with the predicted routes in one view
• commercially available starting
  materials needed for synthesis
• the number of steps in the route
• an interactive and graphical route
  overview to assess the complexity
• literature references of published
  routes that informed predicted routes

The
retrosynthesis tool also enables users to export the routes in multiple formats
(PDF, DOC, RD, SD) for easy sharing and adding to electronic lab notebooks.

Ultimately, the
Reaxys retrosynthesis tool is powerful because it brings together three crucial
elements:

1. A foundation of high-quality and
   well-connected data via Reaxys
2. Smart algorithms from Predictive.AI
3. An excellent user experience

To learn more about how the tool works, including a helpful demo on how to use it, watch the webinar here.

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