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首页> 外文期刊>Journal of Cheminformatics >Usage and applications of Semantic Web techniques and technologies to support chemistry research
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Usage and applications of Semantic Web techniques and technologies to support chemistry research

机译:支持化学研究的语义网技术的使用和应用

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Background The drug discovery process is now highly dependent on the management, curation and integration of large amounts of potentially useful data. Semantics are necessary in order to interpret the information and derive knowledge. Advances in recent years have mitigated concerns that the lack of robust, usable tools has inhibited the adoption of methodologies based on semantics. Results This paper presents three examples of how Semantic Web techniques and technologies can be used in order to support chemistry research: a controlled vocabulary for quantities, units and symbols in physical chemistry; a controlled vocabulary for the classification and labelling of chemical substances and mixtures; and, a database of chemical identifiers. This paper also presents a Web-based service that uses the datasets in order to assist with the completion of risk assessment forms, along with a discussion of the legal implications and value-proposition for the use of such a service. Conclusions We have introduced the Semantic Web concepts, technologies, and methodologies that can be used to support chemistry research, and have demonstrated the application of those techniques in three areas very relevant to modern chemistry research, generating three new datasets that we offer as exemplars of an extensible portfolio of advanced data integration facilities. We have thereby established the importance of Semantic Web techniques and technologies for meeting Wild’s fourth “grand challenge”.
机译:背景技术药物发现过程现在高度依赖于大量潜在有用数据的管理,管理和集成。为了解释信息和获取知识,语义是必不可少的。近年来的进展减轻了人们对以下问题的担忧:缺乏健壮,可用的工具阻碍了基于语义的方法的采用。结果本文提供了三个示例,说明如何使用语义网技术来支持化学研究:物理化学中的数量,单位和符号的受控词汇表;用于化学物质和混合物的分类和标签的受控词汇表;化学标识符数据库。本文还介绍了一种基于Web的服务,该服务使用数据集来协助完成风险评估表,并讨论了使用该服务的法律含义和价值主张。结论我们介绍了可用于支持化学研究的语义网概念,技术和方法,并论证了这些技术在与现代化学研究非常相关的三个领域中的应用,生成了三个新的数据集,作为我们的示例。先进的数据集成工具的可扩展产品组合。因此,我们已经确定了语义Web技术和技术对于应对Wild的第四次“巨大挑战”的重要性。

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