Drug Design on Quantum Computers

Raffaele Santagati
Alán Aspuru-Guzik
Matthias Degroote
Leticia Gonzalez
Elica Kyoseva
Nikolaj Moll
Markus Oppel
Robert Parrish
Michael Streif
Christofer Tautermann
Horst Weiss
Nathan Wiebe
Clemens Utschig-Utschig
Nature Physics(2024)


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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