Current opinion in structural biologyFeb 9, 2024

Using artificial intelligence to find and develop drugs for Alzheimer's disease

Updated Apr 22, 2026

Abstract

Artificial Intelligence (AI)-guided drug discovery may enhance understanding of Alzheimer's disease through genetics and multi-omics analysis.

AI-driven methodologies for drug discovery include new drug design, virtual screening, and predicting how drugs interact with targets.
AI-based drug repurposing could identify new uses for existing medications in treating Alzheimer's disease.
Emerging targets for Alzheimer's treatment have been identified from human genetics and multi-omics research.
Recent technologies in AI are being applied to drug discovery, using Alzheimer's as a key example.
Future challenges in AI-based drug discovery for Alzheimer's and other neurodegenerative diseases need to be addressed.

Simplified

The complex molecular mechanism and pathophysiology of Alzheimer's disease (AD) limits the development of effective therapeutics or prevention strategies. Artificial Intelligence (AI)-guided drug discovery combined with genetics/multi-omics (genomics, epigenomics, transcriptomics, proteomics, and metabolomics) analysis contributes to the understanding of the pathophysiology and precision medicine of the disease, including AD and AD-related dementia. In this review, we summarize the AI-driven methodologies for AD-agnostic drug discovery and development, including de novo drug design, virtual screening, and prediction of drug-target interactions, all of which have shown potentials. In particular, AI-based drug repurposing emerges as a compelling strategy to identify new indications for existing drugs for AD. We provide several emerging AD targets from human genetics and multi-omics findings and highlight recent AI-based technologies and their applications in drug discovery using AD as a prototypical example. In closing, we discuss future challenges and directions in AI-based drug discovery for AD and other neurodegenerative diseases.

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Competing interests

Declaration of competing interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper.

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Competing interests

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