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海洋海绵化合物相互作用中的龙探索系统。

Dragon exploration system on marine sponge compounds interactions.

机构信息

King Abdullah University of Science and Technology (KAUST), Computational Bioscience Research center, Thuwal, 23955-6900, Saudi Arabia.

出版信息

J Cheminform. 2013 Feb 16;5(1):11. doi: 10.1186/1758-2946-5-11.

Abstract

BACKGROUND

Natural products are considered a rich source of new chemical structures that may lead to the therapeutic agents in all major disease areas. About 50% of the drugs introduced in the market in the last 20 years were natural products/derivatives or natural products mimics, which clearly shows the influence of natural products in drug discovery.

RESULTS

In an effort to further support the research in this field, we have developed an integrative knowledge base on Marine Sponge Compounds Interactions (Dragon Exploration System on Marine Sponge Compounds Interactions - DESMSCI) as a web resource. This knowledge base provides information about the associations of the sponge compounds with different biological concepts such as human genes or proteins, diseases, as well as pathways, based on the literature information available in PubMed and information deposited in several other databases. As such, DESMSCI is aimed as a research support resource for problems on the utilization of marine sponge compounds. DESMSCI allows visualization of relationships between different chemical compounds and biological concepts through textual and tabular views, graphs and relational networks. In addition, DESMSCI has built in hypotheses discovery module that generates potentially new/interesting associations among different biomedical concepts. We also present a case study derived from the hypotheses generated by DESMSCI which provides a possible novel mode of action for variolins in Alzheimer's disease.

CONCLUSION

DESMSCI is the first publicly available (http://www.cbrc.kaust.edu.sa/desmsci) comprehensive resource where users can explore information, compiled by text- and data-mining approaches, on biological and chemical data related to sponge compounds.

摘要

背景

天然产物被认为是新化学结构的丰富来源,这些新化学结构可能成为所有主要疾病领域的治疗剂。在过去 20 年中推向市场的药物约有 50%是天然产物/衍生物或天然产物模拟物,这清楚地表明了天然产物在药物发现中的影响。

结果

为了进一步支持该领域的研究,我们开发了一个综合的海洋海绵化合物相互作用知识库(海洋海绵化合物相互作用探索系统-DESMSCI)作为一个网络资源。该知识库提供了有关海绵化合物与不同生物概念(如人类基因或蛋白质、疾病以及途径)关联的信息,这些信息基于 PubMed 中可用的文献信息和在其他几个数据库中存储的信息。因此,DESMSCI 旨在成为利用海洋海绵化合物的研究支持资源。DESMSCI 通过文本和表格视图、图形和关系网络允许可视化不同化学化合物和生物概念之间的关系。此外,DESMSCI 具有内置的假设发现模块,可以在不同的生物医学概念之间生成潜在的新/有趣的关联。我们还介绍了一个源自 DESMSCI 生成的假设的案例研究,该研究为阿尔茨海默病中的 variolins 提供了一种可能的新作用模式。

结论

DESMSCI 是第一个公开可用的(http://www.cbrc.kaust.edu.sa/desmsci)综合资源,用户可以在其中探索与海绵化合物相关的生物和化学数据的文本和数据挖掘方法编译的信息。

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