CAS Events at AI in Drug Discovery

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Exploring Innovations in Machine Learning for Discovery Pipelines

Thank you to those who attended this virtual event. 

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Featured CAS Presentation

Discover New Chemistry with more Efficient Exploration of Chemical Space

Recorded March 16, 2021




  • Anticipate common challenges and adjust approaches to data for improved prediction outcomes
  • The impact of high-quality training data on the predictive power of machine learning models in synthesis planning is demonstrated by enriching a large training set with reactions targeting specific reaction types (case study)
  • How better molecular descriptors improved algorithm performance on predicting biological activity across multiple algorithmic approaches (case study)

Dr. Yugal Sharma

photo of Yugal Sharma, Senior Director, CAS
Senior Director, CAS


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Predicting New Chemistry: Impact of High-Quality Training Data on Prediction of Reaction Outcomes

Read how scientists at Bayer expanded their understanding into new, useful chemistry by improving the predictive power of a synthesis planning model with scientist-curated reactions from CAS.

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