Neurodegenerative diseases (NDs) pose serious healthcare challenges with limited therapeutic treatments and high social burdens. The integration of artificial intelligence (AI) into drug discovery has emerged as a promising approach to address these challenges. This review explores the application of AI techniques to unravel therapeutic frontiers for NDs. We examine the current landscape of AI-driven drug discovery and discuss the potentials of AI in accelerating the identification of novel therapeutic targets on ND research and drug development, optimization of drug candidates, and expediating personalized medicine approaches. Finally, we outline future directions and challenges in harnessing AI for the advancement of therapeutics in this critical area by emphasizing the importance of interdisciplinary collaboration and ethical considerations.