Synthia™ Organic Retrosynthesis Software



 

Meet Synthia™.

Retrosynthesis Software That
Augments Your Expertise


The most significant challenge in finding viable pathways is navigating the complex matrix of synthetic possibilities while accounting for what has been done, what could be done, and what starting materials are available.

With Synthia™ retrosynthesis software, you can easily analyze tens of thousands of pathways for known and novel molecules against your search criteria—and quickly go from imagining what’s possible to testing what’s probable.

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Synthia™ Organic Synthesis Software

 


Engineered by organic chemists and computer scientists over the course of 15 years, Synthia™ harnesses the potential of advanced, highly-nuanced algorithms powered by more than 60,000 handcoded reaction rules. For each step that’s analyzed, Synthia™ takes the entire molecule into account—going beyond local interactions to factor in potential conflict and selectivity issues, in addition to providing stereo- and regioselective reactions.

Synthia™ explores novel and known solutions, eliminates nonviable options and presents the user with the most promising pathways to explore.


Three Design Modules to Amplify Your Approach:

Automatic Retrosynthesis

Computer-guided retrosynthetic design. Work back to commercially available building blocks while promoting preferred chemistries, minimizing cost and step count, and protecting groups.

Manual Retrosynthesis

Hands-on retrosynthetic design. Start with the target and iteratively walk iteratively backward through all possible reactions until you reach viable starting materials.

Network of Organic Chemistry

More than 10 million substances and reactions from literature. Quickly combine several syntheses into one optimized pathway based on cost, step count, and frequency of substrates in literature.

 

 

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

 

Starting materials had to be in stock and ready to ship

The synthesis had to be completed in 8 weeks


 

Deviations from proposed transformations were not permitted

 

Reaction optimization was fully expected and allowed

 


Results:
 



Installation of the key hydroxyethyl side chain was done at an early stage in the synthesis providing early confidence in the route
 

Added the finished product to the catalog
 

Successfully utilized route to establish analogs



Overall yield increased by 500%

 

Significant cost savings anticipated in production batch
 

Removed one reaction step from overall synthesis pathway



50% cost savings

 

Increased yield from 1% to 61%

 

Eliminated chromatography from all but the final step of the synthesis
 

Removed one reaction step from overall synthesis pathway




Previous attempts repeatedly failed following literature methods
 

Obtained a 20% isolated yield over 5 steps

 




35% cost savings

 

70% increase in yield

 

Removed three reaction steps from overall synthesis pathway



 

Never attempted due to patent controls
 

Developed an alternate patent-free pathway
 

Added the finished product to the catalog

Reference: Klucznik et al., Efficient Syntheses of Diverse, Medicinally Relevant Targets Planned by Computer and Executed in the Laboratory. Chem, 2018, 3, 522532.



 

Save time, reduce costs and explore your possible pathway options.
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