Artificial Intelligence in Drug Discovery and Medicinal Chemistry: A Review

Artificial intelligence (AI) has emerged as one of the most transformative technologies in pharmaceutical research by accelerating drug discovery and medicinal chemistry through machine learning, deep learning, and advanced computational approaches. This review examines the available literature from human clinical studies, computational drug discovery research, systematic reviews, meta-analyses, and clinical investigations, highlighting the applications of AI in target identification, virtual screening, lead optimization, drug repurposing, ADMET prediction, and precision medicine. The review also explores interdisciplinary approaches integrating medicinal chemistry, bioinformatics, structural biology, cheminformatics, and digital healthcare to improve molecular design, reduce research costs, and enhance drug development efficiency. Current evidence indicates that AI significantly improves the accuracy and speed of discovering novel therapeutic compounds while supporting personalized treatment strategies and optimizing clinical trials across diverse therapeutic areas. Despite these advancements, challenges remain regarding data quality, model interpretability, algorithmic bias, regulatory acceptance, and prospective clinical validation. Addressing these limitations through interdisciplinary collaboration and standardized validation frameworks will further strengthen the role of artificial intelligence in advancing drug discovery and medicinal chemistry.