Artificial Intelligence-Driven Drug Toxicity Prediction: Advances, Challenges, and Future Directions

Abstract

Drug toxicity prediction plays a crucial role in the drug research and development process, ensuring clinical drug safety. However, traditional methods are hampered by high cost, low throughput, and uncertainty of cross-species extrapolation, which has become a key bottleneck restricting the efficiency of new drug research and development. The breakthrough development of Artificial Intelligence (AI) technology, especially the application of deep learning and multimodal data fusion strategy, is reshaping the scientific paradigm of drug toxicology assessment. In this review, we focus on the application of AI in the field of drug toxicity prediction and systematically summarize the relevant literature and development status globally in the past years. The application of various toxicity databases in the prediction was elaborated in detail, and the research results and methods for the prediction of different toxicity endpoints were analyzed in depth, including acute toxicity, carcinogenicity, organ-specific toxicity, etc. Furthermore, this paper discusses the application progress of AI technologies (e.g., machine learning and deep learning model) in drug toxicity prediction, analyzes their advantages and challenges, and outlines the future development direction. It aims to provide a comprehensive and in-depth theoretical framework and actionable technical strategies for toxicity prediction in drug development.