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SpaceExpander: An Automated System for Drafting Markush Claims to Expand Chemical Space.
Rui Wu1, Liyun Mao1, Yanyan Diao2
1School of Pharmacy, East China University of Science and Technology, Shanghai, China.
Molecular Informatics
|June 9, 2026
Summary
SpaceExpander automates the creation of Markush structures for chemical patents, improving accuracy and efficiency. This open-source tool enhances patent protection by systematically expanding claim coverage.
Area of Science:
- Chemical patent law
- Computational chemistry
- Intellectual property management
Background:
- Manual drafting of Markush structures in chemical patents is inefficient and prone to errors.
- Existing methods may lead to incomplete patent protection for novel chemical compounds.
Purpose of the Study:
- To introduce SpaceExpander, an open-source tool for automating the generation of Markush patent claims.
- To enhance the accuracy, efficiency, and coverage of chemical patent drafting.
Main Methods:
- Systematic extraction of molecular scaffolds and identification of R-groups.
- Automated construction of comprehensive Markush structures.
- Development of a web server and standalone executables for broad accessibility.
Main Results:
- Demonstrated automation of Markush structure generation, reducing manual effort.
- Improved accuracy and efficiency in expanding patent claim coverage.
- Provided versatile access through a web server and cross-platform executables.
Conclusions:
- SpaceExpander offers a robust solution to the challenges of drafting Markush patent claims.
- The tool enhances intellectual property protection for chemical innovations.
- Open-source availability and multiple access points promote widespread adoption and usability.
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