It is critical to ensure that the experiment measures being compared against are from a consistent protocol and provide a readout of the desired behavior. While K d s from biophysical binding assays are the best readout , cell level assays are a more accessible high-throughput protocol . It is worth noting however, that cellular assays provide IC50s and EC50s as a reporter for target engagement, but do not directly report on K d values . As such, it may be invalid to directly compare predicted binding affinities to cellular assays and for a direct match. Instead it would be more suitable to consider relative changes: If a mutation or ligand is predicted to have a certain directional impact with some degree of magnitude, that direction and magnitude should also be detected in the experimental measure of choice. While it is most important for the model prospectively predict the impact of new mutations, it is also useful for a study to consider past experiments in the literature, particularly biochemical and pharmacological experiments without structural data. In doing, large simulation datasets have the opportunity to tie together multiple disparate experimental structures into a unified model .