A Systematic Review of Drug-Related InteractionsUtilizing Deep Learning and LLMs for Prediction and Mitigation

Computational drug discovery is essential for screening potential treatments and reducing the costs and time associated with proposing or combining drugs for disease management. Despite the extensive research conducted in this field, it remains an emerging area, particularly with the advent of machine learning, deep learning, and large language models (LLMs). This systematic review examines the integration of machine learning and deep learning techniques in drug discovery, concentrating on three critical areas: drug-drug interactions (DDIs), drug-target interactions (DTIs), and adverse drug reactions (ADRs). The review analyzes over 100 papers published between 2020 and 2025, categorizing the methods into deep learning, machine learning, graph learning, and hybrid models. It highlights the transformative impact of natural language processing (NLP) and LLMs in extracting meaningful insights from biomedical literature and chemical data. Furthermore, this work introduces key databases and data sets widely utilized in drug discovery. Additionally, this review identifies gaps in the existing research, such as the lack of comprehensive studies that simultaneously address DDI, DTI, and ADR extraction, and it proposes a more holistic approach to fill these gaps. The paper concludes by thoroughly evaluating various models, underscoring their performance metrics.