Experimental grounding with onepot.ai
At Mirror Physics, we’ve always believed in the importance of experimental validation. We’ve been using our own lab to prove out the interface between simulation and experiment, and we’re now excited to bring experimental grounding to all our users in collaboration with onepot.ai.
Molecular synthesis with onepot
onepot AI is a US-based automated synthesis platform. Via their product CORE (Compounds On-demand via Robotic Execution), onepot enumerates a chemical space of over 3.4 billion compounds derived from common reaction classes in medicinal chemistry, and sources over 320k building blocks for these from US suppliers while monitoring real-time availability. CORE is accompanied and enabled by an AI chemist that applies ML-based feasibility assessments for novel compounds and designs, executes, and analyzes synthesis experiments end-to-end.
Access to onepot CORE is now available through Axon, meaning Axon can leverage onepot to guide molecular designs and assess synthetic feasibility with the same ease and fluency of other Axon integrations. Axon can query CORE for information about specific molecules in the enumerated design space, or find related analogs that can be used as precursors, as well as coordinate between CORE and other retrosynthesis tools to make recommendations within the context of a drug campaign. When ready, Axon can also submit synthesis orders directly to onepot—after which CORE will automatically take over stock solution preparation, reaction runs on automated liquid handlers, and output purification and characterization. Synthesis results can ultimately be piped back into Axon for further analysis.
CORE’s median lead time for new compounds is under 10 business days. Synthesizable compounds cover amide coupling, Suzuki-Miyaura coupling, Buchwald-Hartwig amination, CDI-mediated urea synthesis, and more (see website for details), with additional reactions upon request. Compound synthesis with CORE starts at $125, and every compound ships with LC/MS data confirming identity and purity. Compressing synthesis lead times with high reliability tightens the feedback loop between experimentation and computation, bringing larger and more ambitious projects into scope for the first time.
Tightening the loop
Axon is already leveraging its intelligence to explore and substantiate hypotheses with computation. By integrating onepot into Axon, we are taking a clear step towards closing the loop between computation and experiment, extending the system to incorporate experimental constraints in its explorations. We anticipate tightening this loop as we build; shoring up existing experimental interfaces and data handling, drawing new connections, and building the intelligent systems that can bolster and accelerate research guided by the human-in-the-loop.
onepot CORE’s chemical space is a dynamic one that learns and improves as the system runs: with more chemistry performed, protocols and feasibility models will improve, and the space of feasible chemistries will expand. onepot is also looking to expand reaction scope, including one-pot sequences and multi-step chemistry, and developing better interfaces for synthesis-aware explorations of chemical space — these improvements will be available on Axon as they arrive.
In the meantime, we are working to build additional integrations with assay providers, CROs, high-throughput characterization services, and others offering critical experimental methods. Let us know if there is a lab integration you would like to see!
We’re super excited about Axon and have more to say about it than fits in any blog post! If you have questions or comments or just want to talk with us, shoot me a message at sabrina@mirrorphysics.com.