Molecular docking with Gaussian Boson Sampling

Gaussian Boson Samplers are photonic quantum devices with the potential to perform intractable tasks for classical systems. As with other near-term quantum technologies, an outstanding challenge is to identify specific problems of practical interest where these devices can prove useful. Here, we show that Gaussian Boson Samplers can be used to predict molecular docking configurations, a central problem for pharmaceutical drug design. We develop an approach where the problem is reduced to finding the maximum weighted clique in a graph, and show that Gaussian Boson Samplers can be programmed to sample large-weight cliques, i.e., stable docking configurations, with high probability, even with photon losses. We also describe how outputs from the device can be used to enhance the performance of classical algorithms. To benchmark our approach, we predict the binding mode of a ligand to the tumor necrosis factor-α converting enzyme, a target linked to immune system diseases and cancer.