Molecular Docking with Quantum Circuit Evolution

Abstract

Molecular docking is an important step in drug discovery, enabling the evaluation of receptor-ligand affinity while reducing experimental costs and increasing the number of possible tests. However, the high computational cost associated with molecular docking remains a limiting factor that can restrict both the experimental precision and the scale of the problems being addressed. To improve the future applicability of molecular docking, recent works have proposed the use of quantum algorithms based on Gaussian Boson Sampling quantum computers and also gate-based quantum computers. In this work, we propose the use of Quantum Circuit Evolution (QCE) for solving the molecular docking problem, a gate based and gradient-free quantum evolutionary method whose evolution is driven by the random application of unitary operations to a quantum circuit. The proposed algorithm demonstrated the ability to find the best solution to the problem in fewer steps than the methods presented in previous studies, exhibiting fast and stable convergence.