Toward fully autonomous closed-loop molecular discovery – A case study on JAK targets
Bridging AI and self-driving laboratories, we introduce the first fully-automated, closed-loop molecular discovery cycle, exemplified by the identification of novel JAK inhibitors. With minimal human intervention, we combined AI-driven molecular design and retrosynthesis with IBM’s synthesis automation system RoboRXN and Arctoris’ Ulysses platform for automated in-vitro screening.