Roche, 340 Kingsland Street, Nutley, New Jersey 07110, United States.
J Chem Inf Model. 2011 Mar 28;51(3):511-20. doi: 10.1021/ci100261u. Epub 2011 Mar 7.
A Markush, or generic structure, is a widely used convention in chemical and pharmaceutical patents. The flexibility and complexity of this format, however, preclude an easy understanding and analysis of chemical space. In this paper, an application package called MarVis (Markush Visualization) is introduced to help chemists visualize Markush structures in chemical patents. MarVis can output a report with the Markush structure showing the query substructure and also an R-group table of all the possible R-groups described in the patent. MarVis also has a unique interactive interface that allows chemists to explore and zoom in the chemical space to find a subset of interest. SMILES, with minimal extensions, was used to facilitate a variety of patent Markush structure studies.
马库什结构（Markush，或通式结构）是化学和制药专利中广泛使用的一种惯例。然而，这种格式的灵活性和复杂性使得对化学空间的理解和分析变得困难。在本文中，引入了一个名为 MarVis（马库什结构可视化）的应用程序包，以帮助化学家在化学专利中可视化马库什结构。MarVis 可以输出一份报告，其中显示查询子结构的马库什结构，以及专利中描述的所有可能 R 基团的 R 基团表。MarVis 还具有独特的交互界面，允许化学家探索和缩放化学空间，以找到感兴趣的子集。使用经过最小扩展的 SMILES 来促进各种专利马库什结构研究。
