Exploring Chemical Space: How we design new drugs and materials

How can eating a tiny tablet get rid of your headache – or stop a complex disease like cancer? Well, finding new medicines is not rocket science. In some ways it’s much harder! More than nine out of ten experimental medicines fail to become approved drugs. So how are drugs designed… and why do they usually fail? By following a recent drug discovery project from first idea to possible medicine, we will explore these questions, and highlight a new approach which could enable the complete removal of cancer-causing proteins from tumours.

Porous materials play a key role in modern society, from separating mixtures of molecules, carbon capture to fight climate change, or targeted drug delivery. There are almost infinite combinations of chemicals that can form a new material, which can take years to create and still end up not useful. AI has the power to accelerate discovery of these new materials, using computers to predict their properties before creating them in the lab. We will talk about how AI can help predict alternatives to conventional materials, including how it led to the discovery of a new one: porous organic cages.