Deconvoluting complex patent Markush structures: A novel R-group numbering system

Nested R-groups are fundamental to patent Markush structure’s complexity, yet there have not been many recent publications in this field. We have developed a web application, called iMarVis, which provides chemists with the ability to navigate nested R-groups and study selected subsets of chemical space. In order to accurately capture R-group hierarchy, a new underlying numbering system was created. This numbering system also facilitates additional Markush structure analysis, including chemical space size calculation and enumeration. This article describes the new numbering system in detail and highlights the importance of understanding and depicting the R-group hierarchy.

► Deconvoluted complex Markush formulae and structures.
► Web application – iMarVis – developed.
► Enables chemists to visualize and navigate nested R-groups.
► Visualisation and understanding enabled by a new R-group numbering system.