SpaceExpander: An Automated System for Drafting Markush Claims to Expand Chemical Space.

IF 3.1 4区医学 Q3 CHEMISTRY, MEDICINAL

Molecular Informatics Pub Date : 2026-06-01 DOI:10.1002/minf.70040

Rui Wu, Liyun Mao, Yanyan Diao, Honglin Li

引用次数: 0

Abstract

Drafting chemical compound patents, particularly those involving Markush structures, is a complex task often hindered by manual workflows that are time-consuming and error-prone and may result in incomplete protection. To address these challenges, we introduce SpaceExpander, an open-source tool designed to automate the generation of Markush patent claims with improved accuracy and efficiency. The tool systematically extracts molecular scaffolds, identifies R-groups, and constructs comprehensive Markush structures to expand patent coverage. To enhance accessibility and usability, we provide a publicly available web server for online usage, along with standalone executables compatible with Windows, macOS, and Linux to support offline access.

查看原文本刊更多论文

太空扩张器：一个自动起草马库什声明以扩大化学空间的系统。

起草化合物专利，特别是那些涉及马库什结构的专利，是一项复杂的任务，经常受到人工工作流程的阻碍，这些工作流程耗时且容易出错，并可能导致保护不完整。为了应对这些挑战，我们推出了SpaceExpander，这是一个开源工具，旨在以更高的准确性和效率自动生成Markush专利要求。该工具系统地提取分子支架，识别r基团，并构建全面的马库什结构，以扩大专利覆盖范围。为了增强可访问性和可用性，我们提供了一个可供在线使用的公开web服务器，以及与Windows、macOS和Linux兼容的独立可执行文件，以支持离线访问。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

求助全文

约1分钟内获得全文求助全文

来源期刊

Molecular Informatics CHEMISTRY, MEDICINAL-MATHEMATICAL & COMPUTATIONAL BIOLOGY

CiteScore

7.30

自引率

2.80%

发文量

审稿时长

3 months

期刊介绍： Molecular Informatics is a peer-reviewed, international forum for publication of high-quality, interdisciplinary research on all molecular aspects of bio/cheminformatics and computer-assisted molecular design. Molecular Informatics succeeded QSAR & Combinatorial Science in 2010. Molecular Informatics presents methodological innovations that will lead to a deeper understanding of ligand-receptor interactions, macromolecular complexes, molecular networks, design concepts and processes that demonstrate how ideas and design concepts lead to molecules with a desired structure or function, preferably including experimental validation. The journal''s scope includes but is not limited to the fields of drug discovery and chemical biology, protein and nucleic acid engineering and design, the design of nanomolecular structures, strategies for modeling of macromolecular assemblies, molecular networks and systems, pharmaco- and chemogenomics, computer-assisted screening strategies, as well as novel technologies for the de novo design of biologically active molecules. As a unique feature Molecular Informatics publishes so-called "Methods Corner" review-type articles which feature important technological concepts and advances within the scope of the journal.