Transforming Computational Drug Discovery with Machine Learning and AI
Justin S. Smith, Adrián E. Roitberg, Olexandr Isayev · ACS Medicinal Chemistry Letters · 2018
In this Viewpoint, we discuss the current progress in applications of machine learning (ML) and artificial intelligence (AI) to meet the challenges of computational drug discovery. We identify several areas where existing methods have the potential to accelerate pharmaceutical research and disrupt more traditional approaches.