USUGM 2014 - Árpád Figyelmesi (ChemAxon): Working Effectively with Complex Markush Structures

Working Effectively with Complex Markush Structures

Árpád Figyelmesi

Markush representation

● R-groups● Atom lists● Bond lists● Position variations● Link nodes● Repeating units● Homology groups

Markush technologies

● Markush search substructurefull structureduplicate

● Markush enumeration● R-group decomposition● Structure checker

Recent developments

● R-group bridging

● Markush Editor

● Markush Composer

● Markush overlap analysis

R-group Bridging

“R1, and R2 each independently represents alkyl of 1 to 4 carbon atoms…,or R1 and R2 together form a six membered heterocyclic ring.”

Markush Editor

R-group definitions

Tree view Scaffold

Structure checker

Nesting view & Preview

video 1-1.5 min

Markush Editor Video

Markush Composer

Markush overlap analysis

Overlapping chemical space calculation

Results:● Percentage of overlap● Overlapping Markush

Benefits:● No enumeration● No size limitations

Future Plans

● Group properties

● Markush standardization

● Markush similarity search

● Markush vizulaiztion

Acknowledgment

Árpád Figyelmesi Gábor Botka Péter KovácsDavid Deng

http://www.chemaxon.com/products/markush-ip/http://www.chemaxon.com/download/markush-editor/

[email protected]

János Kendi