Markush search and enumeration

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

The Markush structures describe a compound class by generic notation through R-groups, atom or bond lists, repeating units, position or homology variation, etc. and so they are feasible to define the patent claims and combinatorial libraries. The ChemAxon's Markush project aims to extend structural search capabilities and enable the Markush enumeration.

The first part of the presentation gives an overview of the existing Markush functionalities, like the features of the combinatorial Markush structure handling, the existing enumeration methods and the Markush structure reduction. The Markush features are implemented as Markush database tables in two chemical databases of the ChemAxon, in the JChem Base and in the Instant JChem. Among the 2009 improvements worth to mention the repeating unit with repetition ranges, the homology groups and the identification of R-group definitions from reagent files. Regarding the future the ChemAxon's Markush development plans are related mostly to the patent claims.