Prioritizing quantum computing use cases in the drug discovery and development pipeline
Other text in scientific journal, 2025

Recent innovations in quantum computing hardware and algorithms have raised expectations that practical, real-world applications are within reach. In this context, we explore the potential impact of quantum computing on the drug discovery and development pipeline. Specifically, we discuss use cases from our research programs and outline approaches for prioritizing them based on our assessment of potential benefit from quantum computation. We identify and discuss specific classes of quantum chemistry problems that present challenges for classical computing methods, and where we have made initial efforts to develop and apply quantum computing algorithms. Finally, we offer a perspective on opportunities that will become available as we enter the early-fault tolerant era.

drug discovery and development

quantum computing

quantum chemistry

molecular interactions

Author

Arseny Kovyrshin

Chalmers, Chemistry and Chemical Engineering

AstraZeneca AB

Lars Tornberg

AstraZeneca AB

Jason Crain

University of Oxford

IBM Research

Stefano Mensa

STFC Hartree Centre

Ivano Tavernelli

IBM Research

Anders Broo

AstraZeneca AB

Drug Discovery Today

1359-6446 (ISSN) 18785832 (eISSN)

Vol. 30 3 104323

Wallenberg Centre for Quantum Technology (WACQT)

Knut and Alice Wallenberg Foundation (KAW 2017.0449, KAW2021.0009, KAW2022.0006), 2018-01-01 -- 2030-03-31.

Subject Categories (SSIF 2025)

Computer Sciences

DOI

10.1016/j.drudis.2025.104323

More information

Latest update

3/26/2025