Fig. 2.

Score comparison of designs vs a representative set of randomized scaffolds. Shape complementarity (x-axis) and Rosetta interface energy (y-axis) for all ordered designs targeting the ligands (a) 25-hydroxy-cholecalciferol (25-D3) and (b) tetrahydrocannabinol (THC). Each plot compares the top twenty dock energies for the generated designs with each ligand (red) vs a random set of native protein structures (black). A naturally occuring 25-D3 binder (PDB ID: 1DB1) is also included in the random set of wild-type protein scaffolds (indicated by arrow). Its predicted energy places it among the best 25-D3 designs and helps validate the design metrics.