usugm 2014 - Árpád figyelmesi (chemaxon): working effectively with complex markush structures
TRANSCRIPT
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/
János Kendi