Quantum-machine-assisted drug discovery.

Authors

Yidong Zhou, Jintai Chen, Jinglei Cheng, Xu Cao, Yuanyuan Zhang, Gopal Karemore, Marinka Zitnik, Frederic T Chong, Junyu Liu, Tianfan Fu, Zhiding Liang

Published in

npj drug discovery. Volume 3. Issue 1. Jan 07, 2026. Epub Jan 07, 2026.

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.

PMID:
42380605
Bibliographic data and abstract were imported from PubMed on 16 Sep 2026.

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