Exploiting evolution to explore chemical space shows promise for drug discovery
Using molecular trees – similar to family trees – chemists could predict how products will evolve to make new molecules
Assembly theory – an approach that characterises molecular complexity – has been used by scientists in the UK to investigate how selection emerges in chemistry. The method offers new possibilities for making compounds with desired properties in a minimum number of steps based on evolution. ‘By using assembly theory to follow a given path of, say, molecular evolution of a natural product that is a useful drug, we can predict how that product will evolve and literally “jump ahead” in time to get the new molecule rather than waiting,’ says Lee Cronin at the University of Glasgow, UK, who invented assembly theory and led the study.