Combinatorial Markush at ChemAxon: from drawing to analysis

presentation · 13 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 10^30 library size are handled, with the generic description including R-groups, atom and bond lists, link nodes and position variation. Further developments towards patent Markush structure handling will be also discussed.