Multibody molecular docking on a quantum annealer

no code implementations • 20 Oct 2022 • Mohit Pandey, Tristan Zaborniak, Hans Melo, Alexey Galda, Vikram K. Mulligan

We show that we are able to minimize the time needed to find diverse low-energy docked configurations by tuning the strength of the penalty used to enforce the one-hot encoding, demonstrating a 3-4 fold improvement in solution quality and diversity over performance achieved with conventional penalty strengths.

Drug Discovery Molecular Docking