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.

Centres of excellence

The University's cross-faculty research centres harness our interdisciplinary expertise to solve the world's most pressing challenges.