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Drug Discovery Today

Quantum intelligence in drug discovery: Advancing insights with quantum machine learning

Danishuddin, Md Azizul Haque, Vikas Kumar, Shahper N. Khan, Jong-Joo Kim

Published Sep 2, 2025• 15 citations
Publisher
DOI
10.1016/j.drudis.2025.104463

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At the forefront of innovation in drug discovery lies quantum machine learning (QML), poised to revolutionize the field with its unparalleled potential. Through the amalgamation of quantum computing and machine learning principles, QML presents novel solutions to complex computational challenges inherent in pharmaceutical research. The chapter explores the multifaceted applications of QML in drug discovery, including predictive modeling of pharmacokinetic and pharmacodynamic properties, personalized medicine, and precision drug design. Despite facing challenges, such as data quality and algorithm optimization, the future of QML in drug discovery is promising. As researchers continue to explore and refine QML techniques, they pave the way for enhanced therapeutic efficacy, optimized combination therapies, and tailored treatment strategies, ultimately advancing the field of drug discovery into new frontiers.