Creating and understanding Markush libraries

post · 4 years ago
by Árpád Figyelmesi (ChemAxon)
Markush Editor

Markush structures are widely used in combinatorial chemistry and patents to define large chemical spaces. However, handling complex Markush structures (containing hundreds of fragments) with existing structure editors, including Marvin, is extremely challenging.

While ChemAxon already has a useful technology in our Markush Viewer, the technology base is old and not a good starting point to add the extensive editing capabilities we were thinking of. We also wanted to include some of our Markush search/canonicalisation tech, in the background to make the editor chemically and Markush ‘aware’. So we started from scratch revisiting the topic with completely fresh eyes, a strong image of where we want to go and a fair list of use cases to base our works on.

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