Artificial intelligence in drug discovery

Abstract

There has been a great deal of hype surrounding the resurgence of Artificial Intelligence and Machine Learning. This commentary was published in Future Medicinal Chemistry as a brief overview of the AI and ML domains, their relevance in different aspects of drug discovery and, importantly, reflecting on managing expectations from different quarters. The key themes covered are molecular design approaches, including our recent paper on de novo design models, predictive modelling, synthesis planning, and closing the feedback loop to learn from our decisions.