A Novel Concept for the Search and Retrieval of the Derwent Markush Resource Database

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• 作者：Andreas Barth ; Thomas Stengel ; Edwin Litterst ; Hans Kraut ; Henry Matuszczyk ; Franz Ailer ; Steve Hajkowski
• 刊名：Journal of Chemical Information and Modeling
• 出版年：2016
• 出版时间：May 23, 2016
• 年：2016
• 卷：56
• 期：5
• 页码：821-829
• 全文大小：345K
• 年卷期：0
• ISSN：1549-960X

文摘

The representation of and search for generic chemical structures (Markush) remains a continuing challenge. Several research groups have addressed this problem, and over time a limited number of practical solutions have been proposed. Today there are two large commercial providers of Markush databases: Chemical Abstracts Service (CAS) and Thomson Reuters. The Thomson Reuters “Derwent” Markush database is currently offered via the online services Questel and STN and as a data feed for in-house use. The aim of this paper is to briefly review the existing Markush systems (databases plus search engines) and to describe our new approach for the implementation of the Derwent Markush Resource on STN. Our new approach demonstrates the integration of the Derwent Markush Resource database into the existing chemistry-focused STN platform without loss of detail. This provides compatibility with other structure and Markush databases on STN and at the same time makes it possible to deploy the specific features and functions of the Derwent approach. It is shown that the different Markush languages developed by CAS and Derwent can be combined into a single general Markush description. In this concept the generic nodes are grouped together in a unique hierarchy where all chemical elements and fragments can be integrated. As a consequence, both systems are searchable using a single structure query. Moreover, the presented concept could serve as a promising starting point for a common generalized description of Markush structures.