A new user-friendly software tool for navigating chemical space and an application of this tool in identifying drug leads more efficiently are reported in two papers online this week in Nature Chemical Biology.
Chemical space ― all possible chemical molecules ― is enormous and it can be difficult to easily understand how different chemicals relate to one another. Better understanding the connection between related chemical structures and their associated biological activity would help in efficiently identifying new drug leads.
Herbert Waldmann and colleagues developed a computer software program that creates trees in which a 'branch' starts from a complicated chemical structure and is gradually broken down to its simpler chemical components. By using biological activity data ― for instance which chemicals in a large chemical library inhibit a particular enzyme ― to guide the creation of these chemical trees, the authors are able to identify new inhibitors, which have significantly different chemical structures from the known inhibitors for particular drug targets.