An Experimental Approach to Quantum Molecular Docking

With the continuous growth of quantum hardware and its increasing accessibility, there is a shift away from theoretical research towards real-world problems. One of the most promising applications of quantum computing is drug discovery, which is a complex and multi-disciplinary process. To increase the success probability of finding new drugs, we can introduce an in-silico step to virtual screen the drug candidates. In this paper, we address the molecular docking problem of virtual screening. In particular, we analyze the performance of a molecular docking application, which is modeled as a Quadratic Unconstrained Binary Optimization (QUBO) instance. We leveraged the computational power offered by different quantum computing models, gate-based and quantum annealing, to speed the solution of the QUBO formulation. Experimental results show how quantum annealer is still the best in class for our case study. Moreover, we report here the experience and the takeaways we obtained by executing quantum molecular docking on publicly accessible quantum hardware and software.

Conference paper

2024 IEEE International Conference on Quantum Computing and Engineering (QCE)