In this process we discovered that our best scoring function for selecting the crystal pose, RMR6, was not adequate at correlating its numeric score with the pKi/pKd values supplied by PDBbind. Upon further investigating, we discovered that using one scoring function to select the representative pose of a complex and a second scoring function to rank the different cocrystals in order of binding affinity was the best way to obtain good correlation between score and pKi/pKd. This scheme is given in Figure .