How artificial intelligence enables modeling and simulation of biological networks to accelerate drug discovery

The pharmaceutical industry suffered a significant decline of innovation in the last few decades, whose simple reason is complex biology. Artificial intelligence (AI) promises to make the entire drug discovery and development process more efficient. Here I consider the potential benefits of using AI to deepen our mechanistic understanding of disease by leveraging data and knowledge for modeling and simulation of genome-scale biological networks. I outline recent developments that are moving the field forward and I identify several overarching challenges for advancing the state of the art towards the successful integration of AI with modeling and simulation in drug discovery.