This chapter emphasizes the profound impact of artificial intelligence (AI) on drug discovery, particularly in predicting the interactions between medicines and their targets. It highlights the crucial role of machine learning and deep learning approaches in AI systems, demonstrating their significant impact on speeding up the search for effective treatment choices and improving pharmaceutical research. Moreover, it highlights the effectiveness of AI in effectively exploring the vast chemical space for repurposing medications, aided by a wide range of extensive databases and AI-powered analytical tools. While recognizing the existing difficulties of AI model transparency and data reliability, this chapter highlights the urgent need for multidisciplinary cooperation between researchers, AI experts, and regulatory bodies. Moreover, it underscores the immense potential of AI in enhancing disease understanding, unraveling novel therapeutic targets, and catalyzing the development of safer and more efficacious medications, thereby promising substantial advancements in patient care outcomes.