AI/Machine learning for drug discovery

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.