Fig. 6: Molecular docking by CIM.
a Encoding the sampling process of molecular docking into a QUBO model. b Ising energy evolution of the CIM single solution. c 1N2J, 1LRH, and 1JD0 of the sampled docking poses (yellow) compared with the poses in the crystal structures (pink). The mRMSD values for these three molecules are 0.8 Å, 1.4 Å, and 0.6 Å, respectively, all of which are below 2 Å, indicating the effectiveness of CIM in molecular docking calculations
