Artificial intelligence (AI) refers to the study and development of computer systems able to mimic human intelligence and behavior. The application of AI in cancer research has been gaining momentum, with machines being used to classify abnormal cancer cells, predict target protein structures, and forecast drug-protein interactions. The capacity of AI systems to process enormous volumes of complicated data and recognize patterns that are sometimes obscured from human view is what makes this technology such a useful asset in the fight against cancer. Therefore, it is widely anticipated that AI will emerge as an influential catalyst for human cancer research and treatment in the forthcoming times. In the forthcoming era, AI models that can be easily understood and interpreted will emerge as the pioneering course of progress. So far, several AI applications have been identified that have the potential to usher in a revolution in this area. The current chapter emphasizes on extensive analysis of the enhancements in AI-based anti-cancer drug design, while also emphasizing some of the most notable examples and outlining the fundamental principles behind this technique. As AI continues to evolve, it is expected to play an increasingly critical role in the development of innovative therapies that can save countless lives.