Quantum-machine-assisted drug discovery

npj Drug Discovery. 2026 Open access

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Authors: Yidong Zhou, Jintai Chen, Jinglei Cheng, Xu Cao, Yuanyuan Zhang, Gopal Karemore, Marinka Žitnik, Frederic T. Chong, Junyu Liu, Tianfan Fu, Zhiding Liang
DOI: 10.1038/s44386-025-00033-2
Cited by: 11
References: 194

Abstract

Drug discovery is lengthy and expensive, with traditional computer-aided design facing limits. This paper examines integrating quantum computing across the drug development cycle to accelerate and enhance workflows and rigorous decision-making. It highlights quantum approaches for molecular simulation, drug-target interaction prediction, and optimizing clinical trials. Leveraging quantum capabilities could accelerate timelines and costs for bringing therapies to market, improving efficiency and ultimately benefiting public health.

Fields of Study & Subjects

Genetics Bioinformatics and Biomedical Research

Publication details

Journal / source
npj Drug Discovery.
Publisher
Springer Science and Business Media LLC
Volume
3
Issue
1
Publication date
7 January 2026
Language
EN