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"However, the metrics generally used to evaluate protein structure prediction methods—including all of those used in CASP—focus on the overall accuracy of predicted structures, rather than on their utility in predicting ligand binding. This has left the large community of academic and industrial researchers who wish to use protein structures to design drugs and other ligands unsure of whether, when, and how to use the new structural models. Improvements in protein structure prediction are widely assumed to lead to better models of ligand-binding pockets and thus more accurate predictions of ligand binding (Beuming and Sherman, 2012; Bordogna et al., 2011; Erickson et al., 2004), but to what extent do these assumptions hold?"
