Home health remedies At the leading edge of an innovation hotspot: predictive reaction modeling

At the leading edge of an innovation hotspot: predictive reaction modeling

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Posted on September 8th, 2021 by in Chemistry

Indisputably, a surge in predictive machine
learning models to support synthetic chemistry has galvanized a movement to
make these tools effective R&D solutions. Reaxys has been part of this
innovation journey from the beginning. Today, Reaxys includes an award-winning
Predictive Retrosynthesis solution that merges deep neural networks trained on
Reaxys data with a Monte Carlo tree search to quickly discover promising
candidate routes. Users explore these routes and new synthetic spaces via an
intuitive interface that links to Reaxys content on commercial availability and
accelerates design-make-test-analyze (DMTA) cycles.

Decisions about what that solution is today and
how it will evolve build on a dialog with users. In a series of Expert Forums, Reaxys
users are invited to share ideas, soundboard new features and provide
constructive feedback. The Predictive Retrosynthesis solution was the topic of
discussion in the most recent forum. A broad audience of chemists joined the two-hour
event, featuring talks by scientists on three areas of innovation: improved
model training, novel reaction representations and predictive tool adoption.

The
importance of negative reaction data

Dr. Martin Villalba from Bayer presented
results from a research project examining the effect of negative reaction data
on a model Bayer uses to predict the viability of a novel reaction. Through a
systematic comparison of different data constructs that included real or
synthetic negative reaction data as a training set, Villalba was able to
demonstrate the importance of a diverse training set. He encouraged viewers to
use the negative reaction data in electronic lab notebooks to improve the
accuracy of models.

Reducing
complexity with Condensed Graph of Reactions

Representing chemical reactions for predictive
models poses an interesting challenge, explained Dr. Alexandre Varnek from the
University of Strasbourg. They involve different types of molecules, often
proceed in multiple steps and success is highly dependent on conditions. Varnek
and collaborators have reduced that complexity into a single molecule graph
called Condensed Graph of Reaction, or CGR. In his presentation, Varnek showed
how CGR can be used to shorten SMILES, correct atom-to-atom mapping, classify
reactions, and assess optimal reaction conditions or protective group
reactivity based on CGR similarity comparisons.

Retrosynthesis
tools in the hands of synthetic chemists

No
retrosynthesis tool is of value if not adopted by the intended user. So, Dr.
Jessica Herrick from Corteva asked the question, “How do retrosynthesis tools
match up in a head-to-head comparison?” Using known transformations from the
literature, her team evaluated various solutions. Herrick listed key features of
a valuable solution, including that it delivers a multitude of candidate
routes, identifies commercially available starting materials and easily
integrates into the daily routine of users. She also recommended strategies to
promote adoption, like finding early adopters, offering support through subject
matter experts and sharing success stories.

Based on user input, the Reaxys Predictive Retrosynthesis tool has a clear upgrade roadmap for this year. Customers will soon be able to define bonds to be made or broken, as well as include or exclude intermediates. An enhanced model will handle protective group strategies and integrate the roughly 60 million commercially available substances in Reaxys. The user experience will improve further with expandable synthesis plans.

With
sights on the future, the Reaxys team surveyed the forum audience for thoughts
on further improvements. Predicting reaction conditions and synthetic
accessibility emerged as top priorities. The audience was also asked about
challenges to data customization to better inform Reaxys efforts to offer
integration of in-house data. Most respondents pointed to issues with data
readiness, security and costs as important hurdles.

Such are the outcomes of Reaxys Expert Forums – ideas and important requirements for an evolved, powerful tool designed with and for users. Additional forums will take place to capture user opinions. If you’d like to be part of one of these events, please join the Reaxys User Group on LinkedIn for updates. The team looks forward to collaborating with you.

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