AI advances drug research for mental illnesses with new receptor models

Artificial intelligence (AI) can help identify molecules that could serve as new drugs for mental illnesses. AI can be used to predict the three-dimensional structures of important receptors, thus speeding up the development of potential drugs. This is the result of a new study from Uppsala University published in Scientific advances.

Drug development often uses experimental methods to determine the three-dimensional structures of target proteins and understand how molecules bind to them. This information is necessary for the efficient design of drug molecules. However, the process of determining the structures can be challenging, so this strategy cannot always be used.

Thanks to the development of AI methods, the structures of proteins can now be predicted more accurately than before.

In the study, researchers at Uppsala University used AI to create a model of the unknown three-dimensional structure of a receptor. In this case, the TAAR1 receptor, which is an interesting target protein for the development of drugs against mental disorders. Drug molecules that activate TAAR1 have shown promising results in the treatment of schizophrenia and depression.

Using supercomputers, the researchers then searched chemical libraries containing millions of molecules to find those that best fit the model. Molecules expected to bind to the receptor were then tested in experiments by fellow researchers at Karolinska Institutet. An unexpectedly large number of the molecules activated TAAR1, and one of the most effective also showed promising effects in animal experiments.

During the final phase of the study, experimental structures for TAAR1 suddenly became available and the researchers were able to compare them with the AI ​​models.

“The accuracy of the structures generated with AI was astonishing – I couldn't believe it. The results also show that modeling with AI is significantly better than with traditional methods. We can now use the same strategy for receptors that we could only dream of working with before,” explains Jens Carlsson, who led the part of the study at Uppsala University.