It is difficult to do meaningful validation of an individual, purely computational, macromolecular model in the absence of experimental data for that molecule, because the model with the best geometry and conformational score may not be the one closest to the right answer.  Therefore, much of the emphasis in validation of computational modeling is in assessment of the methods.  To avoid bias and wishful thinking, double-blind prediction competitions have been organized, the original example of which (held every 2 years since 1994) is CASP (Critical Assessment of Structure Prediction) to evaluate predictions of 3D protein structure for newly solved crystallographic or NMR structures held in confidence until the end of the relevant competition. The major criterion for CASP evaluation is a weighted score called GDT-TS for the match of Calpha positions between the predicted and the experimental models.