Fig. 1: Different aspects of structure prediction assessment.

Schematic example of a hetero-2-2 dimer reference with a small-molecule ligand (left). Evaluating a model (right) includes mapping equivalent components and scoring differences to the reference. Inaccuracies of the model may include incorrect stoichiometry of the complex, structural differences in the tertiary structures and in interfaces, incorrect size and shape of the binding site, and wrong conformation or pose of the small-molecule ligand. In contrast to the ‘spot seven differences’ game, differences must be assessed not just qualitatively but quantitatively.