The majority of drug targets are proteins and knowledge of the 3D structure of the protein can be very helpful for structure based design. Whilst the PDB contains 227,933 structures there are still a number of structures that lack structural information. In 2018 Deepmind released AlphaFold an artificial Intelligence program design to predict protein 3D structure from the amino-acid sequence DOI. Since then there have a series of updates that have included the ability to handle small molecules, co-factors, nucleic acids, protein complexes etc. AlphaFold has been used in collaboration with the EBI to create AlphaFold DB which provides open access to over 200 million protein structures, covering the human proteome and the proteomes of 47 other key organisms important in research and global health. A recent addition is Foldseek a protein structural search program that allows users to search the AlphaFold Database.

David Baker, Demis Hassabis and John Jumper were awarded the 2024 Nobel Prize for Chemistry. One half of the prize has been awarded to David Baker “for computational protein design” and the other half jointly to Demis Hassabis and John M. Jumper “for protein structure prediction.”

Whilst AphaFold gets much of the publicity, it has served to spawn a number of related programs, comparison of the different options is difficult especially when looking at the various licensing options. Fortunately, Brian Naughton has posted a very useful summary. http://blog.booleanbiotech.com/alphafold3-boltz-chai1.html.