AlphaFold goes all atom

Abstract

The team behind DeepMind’s protein structure prediction software AlphaFold announced Oct. 31 that it is expanding its model beyond proteins: ligands, nucleic acids, and posttranslational modifications will be included in the update. The announcement comes hot on the heels of a preprint describing a similar expansion to the RoseTTAFold model built by David Baker’s group at the University of Washington. Neither team has yet made its new software or code available to the broader scientific community. Modeling biomolecules, as well as the chemicals that can interact with them, has been a huge topic of research interest in recent years. One key application is in drug discovery, and established pharma companies and start-ups have been investing in the area. For example, in 2021, DeepMind CEO and cofounder Demis Hassabis launched Isomorphic Labs to design new medicines using AlphaFold models. But the rapid developments in computational protein structure modeling and design have