Challenges and opportunities for computer-aided molecular and process design approaches in advancing sustainable pharmaceutical manufacturing

Pharmaceutical manufacturing gives rise to a large amount of waste per kilogram of active ingredient, a growing concern with the trend towards larger therapeutic molecules. Achieving better sustainability requires new approaches to process development. We explore the role that computer-aided molecular (and process) design (CAMPD) methods can play, highlighting the value of an end-to-end design mindset that can enable a more holistic assessment of sustainability. We discuss the challenges that must be overcome to deploy such an approach, identifying new structure-property models and the integration of CAMPD with process synthesis and computer-aided synthesis planning as possible research directions.