CIPSI: An open chemical intellectual property service for medicinal chemists.

IF 2.8 4区医学 Q3 CHEMISTRY, MEDICINAL

Molecular Informatics Pub Date : 2024-01-01 Epub Date: 2023-12-12 DOI:10.1002/minf.202300221

Maria Martinez-Sevillano, Maria J Falaguera, Jordi Mestres

引用次数: 0

Abstract

The availability of patent chemical data offers public access to a chemical space that is not well covered by other sources collecting small molecules from scholarly literature. However, open applications to facilitate the search and analysis of biologically-relevant molecular structures present in patents are still largely missing. We have developed CIPSI, an open Chemical Intellectual Property Service @ IMIM to assist medicinal chemists in searching and analysing molecules in SureChEMBL patents. The current version contains 6,240,500 molecules from 236,689 pharmacological patents, of which 5,949,214 are confidently assigned to core chemical structures reminiscent of the Markush structure in the patent claim. The platform includes some graphical tools to facilitate comparative patent analyses between drugs, chemical substructures, and company assignees. CIPSI is available at https://cipsi.org.

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CIPSI:为药物化学家提供开放的化学知识产权服务。

专利化学数据的可用性为公众提供了从学术文献中收集小分子的其他来源无法很好地覆盖的化学空间。然而，开放的应用程序，以促进搜索和分析生物相关的分子结构存在于专利仍然很大程度上缺失。我们已经开发了CIPSI，一个开放的化学知识产权服务@ IMIM，以帮助药物化学家搜索和分析SureChEMBL专利中的分子。目前的版本包含来自236,689项药理学专利的6,240,500个分子，其中5,949,214个被自信地分配到核心化学结构，使人想起专利权利要求中的马库什结构。该平台包括一些图形工具，以方便药物、化学子结构和公司受让人之间的比较专利分析。CIPSI可在[http://cipsi.imim.es](http://cipsi.imim.es)上获得。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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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.