Crystal structure prediction reaches new heights with axitinib

‘Crystal structure prediction is, after years of hard work by many, many groups, finally reaching the point where it’s going to have large impacts in organic materials.’ So says Gregory Beran, at the University of California Riverside in the US, who has shown that combining hybrid density functional theory modelling with intramolecular energy correction can reliably predict the complex crystal structures of pharmaceutical compound axitinib. Beran’s strategy can, in tandem, also distinguish between salt and co-crystals in multi-component crystals, a long-standing challenge in organic crystal modelling.