Researchers at the University of Basel have found that AI models for drug design, such as AlphaFold or RosettaFold, have a significant limitation: they only memorize patterns, rather than understanding physical relationships.
These models often fail when it comes to new proteins that are of particular interest for innovative drugs. Proteins play a crucial role in medicine, serving as active ingredients or target structures for drugs.
The development of new therapies typically starts with deciphering the three-dimensional structure of proteins. Machine learning has simplified this process, but the lack of understanding of physical relationships hinders the discovery of new drugs.
The first step in developing new therapies is therefore usually to decipher the three-dimensional structure of proteins.
The developers of these AI models received the Nobel Prize in Chemistry in 2024.
Author's summary: AI models for drug design have limitations in understanding physical relationships.