FluoBase: a fluorinated agents database

IF 7.1 2区 化学 Q1 CHEMISTRY, MULTIDISCIPLINARY Journal of Cheminformatics Pub Date : 2025-02-11 DOI:10.1186/s13321-025-00949-x
Rafal Mulka, Dan Su, Wen-Shuo Huang, Li Zhang, Huaihai Huang, Xiaoyu Lai, Yao Li, Xiao-Song Xue
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Abstract

Organofluorine compounds, owing to their unique physicochemical properties, play an increasingly crucial role in fields such as medicine, pesticides, and advanced materials. Fluorinated reagents are indispensable for developing efficient synthetic methods for organofluorine compounds and serve as the cornerstone of organofluorine chemistry. Equally important are fluorinated functional molecules, which contribute specific properties necessary for applications in pharmaceuticals, agrochemicals, and materials science. However, information about these agents' structure, properties, and functions is scattered throughout vast literature, making it inconvenient for synthetic chemists to access and utilize them effectively. Recognizing the need for a dedicated and organized resource, we present FluoBase—a comprehensive fluorinated agents database designed to streamline access to key information about fluorinated agents. FluoBase aims to become the premier resource for information related to fluorine chemistry, serving the scientific community and anyone interested in the applications of fluorine chemistry and machine learning for property predictions. FluoBase is freely available at https://fluobase.siochemdb.com.

Scientific contribution

FluoBase is a database designed to provide comprehensive information on the structures, properties, and functions of fluorinated agents and functional molecules. FluoBase aims to become the premier resource for fluorine chemistry, serving the scientific community and anyone interested in the applications of fluorine chemistry and machine learning for property predictions.

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有机氟化合物因其独特的物理化学性质,在医药、农药和先进材料等领域发挥着越来越重要的作用。含氟试剂是开发有机氟化合物高效合成方法所不可或缺的,也是有机氟化学的基石。同样重要的是含氟功能分子,它们具有制药、农用化学品和材料科学应用所需的特殊性质。然而,有关这些制剂的结构、性质和功能的信息散见于大量文献中,这给合成化学家获取和有效利用这些信息带来了不便。我们认识到需要一个专门的、有组织的资源,因此推出了 FluoBase--一个全面的含氟制剂数据库,旨在简化对含氟制剂关键信息的访问。FluoBase 的目标是成为氟化学相关信息的主要资源,为科学界以及对氟化学应用和机器学习特性预测感兴趣的任何人提供服务。FluoBase 可通过 https://fluobase.siochemdb.com.Scientific 免费获取。FluoBase 是一个数据库,旨在提供有关含氟制剂和功能分子的结构、性质和功能的全面信息。FluoBase 的目标是成为氟化学的主要资源,为科学界以及对氟化学应用和用于性质预测的机器学习感兴趣的任何人提供服务。
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来源期刊
Journal of Cheminformatics
Journal of Cheminformatics CHEMISTRY, MULTIDISCIPLINARY-COMPUTER SCIENCE, INFORMATION SYSTEMS
CiteScore
14.10
自引率
7.00%
发文量
82
审稿时长
3 months
期刊介绍: Journal of Cheminformatics is an open access journal publishing original peer-reviewed research in all aspects of cheminformatics and molecular modelling. Coverage includes, but is not limited to: chemical information systems, software and databases, and molecular modelling, chemical structure representations and their use in structure, substructure, and similarity searching of chemical substance and chemical reaction databases, computer and molecular graphics, computer-aided molecular design, expert systems, QSAR, and data mining techniques.
期刊最新文献
Predictive modeling of biodegradation pathways using transformer architectures ROASMI: accelerating small molecule identification by repurposing retention data FluoBase: a fluorinated agents database Barlow Twins deep neural network for advanced 1D drug–target interaction prediction Positional embeddings and zero-shot learning using BERT for molecular-property prediction
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