Massive Library Derivatization Deep into Chemical Space
Once a synthetic route is established—even 15+ steps—our technology can repeatedly access and explore that region of chemical space, generating vast derivatized libraries for deep discovery.
Context and Approach
Our client partnered with Chemify to explore the design and make morphine derivatives. Numerous total syntheses for enantiomerically pure morphine exist; typically 16 to over 30 steps making derivatized library generation highly challenging. Chemify optimized the morphine route based on platform efficiency, step count, yield of enantiomerically pure product, and starting material availability and cost. The optimized route was fully encoded in XDL ready for automated gram-scale synthesis.
Using the XDL as a highway to access morphine, Chemify enumerated morphine derivatives from a key advanced intermediate using our derivatization technology. This technology incorporates physical chemical parameters, druglike parameters, and makeability into suggest derivatized designs. Most literature derivatization efforts happen at the 3, 6, and 17 positions. We explored derivatization at the 1, 2, 8, and N positions.
Differentiating Features
Our technology can synthesis compounds deep into chemical (15+ steps). Because the process is fully defined and perfectly repeatedly, we can continually access this deep chemical space and explore the space through vast derivatized libraries. Derivatized libraries will meet all of your desired parameters.
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Design Exquisite Molecules that are Makeable
Chemify’s Quantum Chemputation enables unbiased, synthesis-aware exploration of chemical space, directly producing real molecules with superior design, optimized properties, and synthetic tractability.
Chemputability – Upfront Makeability Assessment
Chemify’s technology algorithmically scores each molecule’s Chemputability—its practical makeability—before synthesis begins. This upfront assessment reveals whether a design can be made and, if not, it suggests Chemputable alternatives, bridging the gap between design and make.
Let's Work Together
Collaboration with Chemify Starts Here
If you are looking to search deep into chemical space, we would love to hear from you.
