Arctoris contributed to research advancing a fully autonomous, closed-loop molecular discovery platform, demonstrated through a case study targeting Janus kinase (JAK) proteins, key therapeutic targets in cancer and inflammatory diseases.
JAK proteins play a central role in cellular signalling pathways that regulate immune response, cell proliferation, and survival, making them important targets across oncology and autoimmune disorders.
The work integrates computational molecular design, automated synthesis, and experimental testing into a continuous design–make–test–analyse (DMTA) cycle. In this system, computational models propose new candidate molecules, which are synthesised and experimentally evaluated, with resulting data fed back to guide subsequent design iterations.
This approach is enabled through collaboration with IBM Research, combining advanced computational tools for molecular design with Arctoris’ Ulysses® automated experimentation platform. Together, these technologies create a fully integrated, data-driven feedback loop where each stage directly informs the next.
Results demonstrate that this closed-loop system can efficiently explore chemical space and identify novel JAK-targeting compounds, including molecules with structural similarity to known inhibitors, effectively rediscovering key chemical motifs while also generating new candidates.
Across iterative cycles, the platform refines both molecular design and experimental execution, optimising promising scaffolds and simplifying synthetic routes. This highlights the system’s ability to learn from prior results and continuously improve performance.