Finding unique drug structures with artificial intelligence and chemistry

In the search for new medicines against diseases such as cancer, a Leiden team has developed a new workflow. This approach combines artificial intelligence (AI) with molecular modelling and is suitable for finding unknown and innovative drug structures, the researchers proved. With their new method, the researchers of the Leiden Academic Centre for Drug Research (LACDR) and the Leiden Institute of Advanced Computer Science (LIACS) were able to find five substances with an inhibitory effect on a specific type of kinase. Kinases are enzymes that switch other proteins on or off and play an important role in the development of cancer. In their publication in the Journal of Chemical Information and Modeling, the team looked at so-called polypharmacology--drug development in which there are multiple targets in the body (see box below).