Synthia™ Organic Retrosynthesis Software - Resources

Learn more about Synthia™ Organic Retrosynthesis Software

Section Overview

• Synthia™ – Proven and Published
• Evaluation Parameters
• Results
• Meet Synthia™ and Learn How it Works

Synthia™ – Proven and Published

To validate the capabilities of Synthia™ in the lab, we conducted an experiment with six chemists to synthesize several high-value molecules under strict parameters.

Evaluation Parameters:

• Chemists were free to customize search criteria according to their own “synthetic style” and choose their preferred route
• Deviations from proposed transformations were not permitted
• Reaction optimization was fully expected and allowed
• The synthesis had to be completed in 8 weeks

Results

1. Installation of the key hydroxyethyl side chain was done at an early stage in the synthesis providing early confidence in the route
2. Added the finished product to the catalog
   
3. Successfully utilized route to establish analogs
   

1. Overall yield increased by 500%
2. Significant cost savings anticipated in production batch
   
3. Removed one reaction step from overall synthesis pathway
   

1. 50% cost savings
2. Increased yield from 1% to 61%
   
3. Eliminated chromatography from all but the final step of the synthesis
   
4. Removed one reaction step from overall synthesis pathway
   

1. Previous attempts repeatedly failed following literature methods
2. Obtained a 20% isolated yield over 5 steps

1. 35% cost savings
2. 70% increase in yield
3. Removed three reaction steps from overall synthesis pathway

1. Never attempted due to patent controls
2. Developed an alternate patent-free pathway
3. Added the finished product to the catalog

Meet Synthia™ and learn how it works

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References

1. Molga K, Dittwald P, Grzybowski BA. 2019. Navigating around Patented Routes by Preserving Specific Motifs along Computer-Planned Retrosynthetic Pathways. Chem. 5(2):460-473. https://doi.org/10.1016/j.chempr.2018.12.004

2. Klucznik T, Mikulak-Klucznik B, McCormack MP, Lima H, Szymku? S, Bhowmick M, Molga K, Zhou Y, Rickershauser L, Gajewska EP, et al. 2018. Efficient Syntheses of Diverse, Medicinally Relevant Targets Planned by Computer and Executed in the Laboratory. Chem. 4(3):522-532. https://doi.org/10.1016/j.chempr.2018.02.002

3. Szymku? S, Gajewska EP, Klucznik T, Molga K, Dittwald P, Startek M, Bajczyk M, Grzybowski BA. 2016. Computer-Assisted Synthetic Planning: The End of the Beginning. Angew. Chem. Int. Ed.. 55(20):5904-5937. https://doi.org/10.1002/anie.201506101

4. Gothard CM, Soh S, Gothard NA, Kowalczyk B, Wei Y, Baytekin B, Grzybowski BA. 2012. Rewiring Chemistry: Algorithmic Discovery and Experimental Validation of One-Pot Reactions in the Network of Organic Chemistry. Angew. Chem. Int. Ed.. 51(32):7922-7927. https://doi.org/10.1002/anie.201202155

5. Kowalik M, Gothard CM, Drews AM, Gothard NA, Weckiewicz A, Fuller PE, Grzybowski BA, Bishop KJM. 2012. Parallel Optimization of Synthetic Pathways within the Network of Organic Chemistry. Angew. Chem. Int. Ed.. 51(32):7928-7932. https://doi.org/10.1002/anie.201202209

6. Fuller PE, Gothard CM, Gothard NA, Weckiewicz A, Grzybowski BA. 2012. Chemical Network Algorithms for the Risk Assessment and Management of Chemical Threats. Angew. Chem. Int. Ed.. 51(32):7933-7937. https://doi.org/10.1002/anie.201202210

7. Soh S, Wei Y, Kowalczyk B, Gothard CM, Baytekin B, Gothard N, Grzybowski BA. 2012. Estimating chemical reactivity and cross-influence from collective chemical knowledge. Chem. Sci.. 3(5):1497. https://doi.org/10.1039/c2sc00011c

8. Bishop KJM, Klajn R, Grzybowski BA. 2006. The Core and Most Useful Molecules in Organic Chemistry. Angew. Chem. Int. Ed.. 45(32):5348-5354. https://doi.org/10.1002/anie.200600881

9. Fialkowski M, Bishop KJM, Chubukov VA, Campbell CJ, Grzybowski BA. 2005. Architecture and Evolution of Organic Chemistry. Angew. Chem. Int. Ed.. 44(44):7263-7269. https://doi.org/10.1002/anie.200502272