Abstract

The use of AI and ML has significantly updated how drugs are repurposed. Both AI and ML aid in faster drug repurposing than traditional methods and lower costs by analyzing both old and new drugs in a more data-driven approach than by random selection. The update of drug use through new therapeutic applications will be particularly beneficial to diseases that are both neurodegenerative (such as Alzheimer’s and Parkinson’s disease) and neuroinflammatory (such as multiple sclerosis and amyotrophic lateral sclerosis and others), because of their complexity and historical problems with traditional drug development. The integration of multi-omics datasets has allowed AI-based platforms to provide mechanisms for identifying novel drug-to-target-to-disease relationships. For example, platforms such as DeepDrug, COMIC, and DrugPipe use deep learning and knowledge graphs to create more advanced connections between drugs, targets, and diseases than possible through traditional methods. By using a systems biology approach and combining information across multiple omics (genomics, transcriptomics, proteomics, metabolomics, etc.), we gain a better understanding of the disease process at a mechanistic level and build computer models that can predict drug efficacy in treating diseases. Case studies highlight drug repurposing candidates such as aspirin and promethazine to reduce neuroinflammation and oxidative stress. While the use of AI to guide repurposing of drugs is rapidly evolving, there remain significant challenges in clinical validation, the ability to make sense of complex model outputs (interpretability), and the need to establish standard protocols for clinical validation. Recent advancements in explainable AI, federated learning, and network pharmacology offer a solution to these challenges and will support the continued adoption of AI-guided drug repurposing in the near future. AI-guided drug repurposing combined with Systems Biology is a new direction for drug discovery in Neuropharmacology that offers new opportunities for accelerating drug discovery and improving patient outcomes for neurodegenerative diseases and other debilitating disorders.

Keywords

artificial Intelligence