Beyond representation, search and enumeration of Markush structures, during recent years, we focused on developing advanced Markush technologies. Creation and analysis of complex Markush structures are crucial for IP professionals in the field of drug discovery. In patent drafting, an important step is the generation of a Markush structure based on a list of specific compounds. We developed a method for automatic Markush generation, which can help in this essential and time-consuming task by automatic recognition of optimal scaffold and generation of the lists of R-group members. Other features like nested R-groups and position variation are also supported. Besides Markush generation, novel methods have been implemented for the analysis of Markush structures as well. Deeper analysis of patent Markush structures often includes the need to understand the reasons why a specific compound matches or does not match to it. The presented non-hit visualization method highlights both the common parts and the differentiating features of the compound and the Markush structure in order to make the analysis much easier regardless of the complexity of the structures. An even more challenging task is to analyze the overlap of Markush structures, for which we also achieved promising results. Real-life examples are used to illustrate essence of these technologies.

Advanced Markush technologies: Automatic generation, non-hit visualization and overlap analysis

254th National Meeting (2017)

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.