Accelerating compound synthesis in drug discovery: the role of digitalisation and automation

Abstract

The Design-Make-Test-Analyse (DMTA) cycle relies on efficient compound synthesis, yet the synthesis (“Make”) process remains a significant bottleneck, especially for complex molecules. This opinion letter explores how digitalisation and automation are accelerating the entire synthesis process. It details their current integration, from AI-powered synthesis planning and streamlined sourcing to automated reaction setup, monitoring, purification, and characterisation. FAIR data principles are emphasised as crucial for building robust predictive models and enabling interconnected workflows. Finally, the future of fully integrated, data-driven synthesis with tools like “Chemical ChatBots” and the evolving skill set required for medicinal chemists in this increasingly digital and automated landscape are discussed.