New AI tool speeds drug discovery

Australian researchers, led by Monash University, have invented a new artificial intelligence (AI) tool for virtual screening in early stage drug discovery to speed the identification of potential new medicines.

Although computational methods within drug discovery are well established, there is a gap when it comes to AI tools to rapidly and cost-effectively predict the strength of interactions between molecules and proteins – a critical step in the drug discovery process.

The Australian invention ‘PSICHIC’ (PhySIcoCHemICal) brings together expertise at the interface of computing technology and drug discovery to offer an entirely new approach.

Published in the journal Nature Machine Intelligence, the study demonstrates how PSICHIC uses only sequence data, alongside AI, to decode protein-molecule interactions accurately, while eliminating the need for costly and less accurate processes.

Dr Lauren May, co-lead author from the Monash Institute of Pharmaceutical Sciences (MIPS), said: “Comparison of experimental and AI predictions of a large compound library against the A1 receptor – a potential therapeutic target for many diseases – demonstrated PSICHIC could effectively screen and identify a novel drug candidate.

“Moreover, PSICHIC was able to distinguish the functional effects of the compound or, in other words, the way in which the drug might affect our bodies.”

Dr May said there was enormous potential for AI to change the drug discovery landscape.

“We foresee PSICHIC reshaping virtual screening and deepening our understanding of protein-molecule interactions.”

Data scientist, AI expert and lead author, Professor Geoff Webb from Monash’s Department of Data Science and Artificial Intelligence, said while other methods for predicting protein-molecule interactions already exist, they can be expensive and falter in their ability to predict a drug’s functional effects.

Image: PSICHIC