Conformetrix Ltd. says its software for analyzing NMR data can for the first time quickly and accurately determine bioactive conformations of compounds in solution. This month, the company announced a collaboration in which AstraZeneca plc will use the technology to improve the efficiency and quality of lead identification and optimization, as well as candidate selection.

Conformetrix CEO Sam Williams said NMR is not typically used to determine 3D structures of small molecules because, according to dogma, molecules in solution aren't in the same conformation as when they are bound to a target.