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arXiv · 2408.13479

Quantum-machine-assisted Drug Discovery

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

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BibTeXRIS

Yidong Zhou, Jintai Chen, Jinglei Cheng, Xu Cao, Yuanyuan Zhang, Gopal Karemore, Marinka Zitnik, Frederic T. Chong, Junyu Liu, Tianfan Fu, Zhiding Liang. 2024-08-24. Quantum-machine-assisted Drug Discovery. https://doi.org/10.1038/s44386-025-00033-2

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