AI/Machine learning for drug discovery

A key research theme in the Chemoinformatics research group


There is an increasing amount of interest in artificial intelligence from the pharmaceutical industry. The Sheffield Chemoinformatics Research Group has a large amount of experience in this field.

We have applied AI techniques to categorise and prioritise chemical reactions to aid in chemical synthesis and we have analysed the uncertainty of the predictions of machine learning models using error models and conformal prediction.

We are currently working with Lhasa on the application of AI for toxicity prediction, looking to understand what AI models learn to make predictions.

REF 2021 illustration

Research Excellence Framework 2021 results

The results demonstrate our research and impact excellence across a broad range of disciplines and confirm that our research is having a significant positive impact on lives across the globe.