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Drug design on quantum computers

Nature Physics volume 20, pages 549–557 (2024)Cite this article

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Abstract

The promised industrial applications of quantum computers often rest on their anticipated ability to perform accurate, efficient quantum chemical calculations. Computational drug discovery relies on accurate predictions of how candidate drugs interact with their targets in a cellular environment involving several thousands of atoms at finite temperatures. Although quantum computers are still far from being used as daily tools in the pharmaceutical industry, here we explore the challenges and opportunities of applying quantum computers to drug design. We discuss where these could transform industrial research and identify the substantial further developments needed to reach this goal.

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Fig. 1: Workflow of electronic-structure calculations on quantum computers.
Fig. 2: Elements required for quantum computing, quantum algorithm design and the scaling of quantum algorithms.
Fig. 3: Drug design by targeting proteins.

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Acknowledgements

We thank D. McConnell, A. Renner, C. Ehrendorfer, L. Pautasso, M. Möller and A. Pflanzer for comments on the various iterations of this Perspective. The molecules reported are visualized in Mol*96. We also thank F. Levi and R. Brierley for help in shaping the content and scope of this Perspective.

Author information

Author notes

  1. Elica Kyoseva

    Present address: NVIDIA Corp, Santa Clara, CA, USA

Authors and Affiliations

  1. Quantum Lab, Boehringer Ingelheim, Ingelheim am Rhein, Germany

    Raffaele Santagati, Matthias Degroote, Elica Kyoseva, Nikolaj Moll, Michael Streif & Clemens Utschig-Utschig

  2. Department of Computer Science, University of Toronto, Toronto, Canada

    Alan Aspuru-Guzik & Nathan Wiebe

  3. Google Quantum AI, Venice, CA, USA

    Ryan Babbush & Nicholas C. Rubin

  4. Institute of Theoretical Chemistry, Faculty of Chemistry, University of Vienna, Vienna, Austria

    Leticia González & Markus Oppel

  5. Quantum for Bio, Wellcome Leap, Los Angeles, CA, USA

    Elica Kyoseva

  6. QC Ware, Palo Alto, CA, USA

    Robert M. Parrish

  7. Boehringer Ingelheim Pharma GmbH & Co. KG, Biberach, Germany

    Christofer S. Tautermann

  8. Next Generation Computing in Global Digitalization, BASF, Ludwigshafen am Rhein, Germany

    Horst Weiss

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Correspondence to Raffaele Santagati.

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R.B. (Google), R.M.P. (QC Ware) and N.C.R. (Google) have partial ownership in terms of stock or options in their respective companies. R.S., M.D., N.M., M.S. and C.U.-U. are employees of Boehringer Ingelheim, a research-driven global pharmaceutical company.

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Santagati, R., Aspuru-Guzik, A., Babbush, R. et al. Drug design on quantum computers. Nat. Phys. 20, 549–557 (2024). https://doi.org/10.1038/s41567-024-02411-5

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