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Quantum-machine-assisted drug discovery

Zhou Y, Chen J, Cheng J, Cao X, Zhang Y, Karemore G, Zitnik M, Chong FT et al.

npj drug discovery, 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.

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