Markush structures at ChemAxon

presentation · 11 years ago
by Szabolcs Csepregi (ChemAxon)
Markush search Markush enumeration

Markush structure handling at ChemAxon range of products will be presented, including drawing, visualization and generation of Markush structures, Markush enumeration techniques and searching. It will be shown how libraries more complex than 1030 library size are handled, with the generic description including R-groups, atom and bond lists, link nodes, repeating groups, position variation and homology groups. A focus will be given to latest developments: Homology groups: searching and sampling enumeration, Repeating groups and position variation, Ways of Markush structure creation: reagent clipping, R-group decomposition, VMN import to access patent Markush structure databases.