FluoBase: a Fluorinated Agents Database

Overview

Journal J Cheminform

Publisher Biomed Central

Specialty Chemistry

Date 2025 Feb 11

PMID 39934826

Authors

Rafal Mulka

Dan Su

Wen-Shuo Huang

Li Zhang

Huaihai Huang

Xiaoyu Lai

Yao Li

Xiao-Song Xue

Affiliations

Soon will be listed here.

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.

References

Kim S, Chen J, Cheng T, Gindulyte A, He J, He S . PubChem in 2021: new data content and improved web interfaces. Nucleic Acids Res. 2020; 49(D1):D1388-D1395. PMC: 7778930. DOI: 10.1093/nar/gkaa971. View

Ogawa Y, Tokunaga E, Kobayashi O, Hirai K, Shibata N . Current Contributions of Organofluorine Compounds to the Agrochemical Industry. iScience. 2020; 23(9):101467. PMC: 7479632. DOI: 10.1016/j.isci.2020.101467. View

Dou B, Zhu Z, Merkurjev E, Ke L, Chen L, Jiang J . Machine Learning Methods for Small Data Challenges in Molecular Science. Chem Rev. 2023; 123(13):8736-8780. PMC: 10999174. DOI: 10.1021/acs.chemrev.3c00189. View

Meuwly M . Machine Learning for Chemical Reactions. Chem Rev. 2021; 121(16):10218-10239. DOI: 10.1021/acs.chemrev.1c00033. View

Xu T, Chen W, Zhou J, Dai J, Li Y, Zhao Y . NPBS database: a chemical data resource with relational data between natural products and biological sources. Database (Oxford). 2020; 2020. PMC: 7731925. DOI: 10.1093/database/baaa102. View

Sheldon D, Crimmin M . Repurposing of F-gases: challenges and opportunities in fluorine chemistry. Chem Soc Rev. 2022; 51(12):4977-4995. PMC: 9207706. DOI: 10.1039/d1cs01072g. View

Zhu Y, Han J, Wang J, Shibata N, Sodeoka M, Soloshonok V . Modern Approaches for Asymmetric Construction of Carbon-Fluorine Quaternary Stereogenic Centers: Synthetic Challenges and Pharmaceutical Needs. Chem Rev. 2018; 118(7):3887-3964. PMC: 6497456. DOI: 10.1021/acs.chemrev.7b00778. View

Kearnes S, Maser M, Wleklinski M, Kast A, Doyle A, Dreher S . The Open Reaction Database. J Am Chem Soc. 2021; 143(45):18820-18826. DOI: 10.1021/jacs.1c09820. View

Yang X, Wang Y, Byrne R, Schneider G, Yang S . Concepts of Artificial Intelligence for Computer-Assisted Drug Discovery. Chem Rev. 2019; 119(18):10520-10594. DOI: 10.1021/acs.chemrev.8b00728. View

10.

Kim S, Thiessen P, Bolton E, Chen J, Fu G, Gindulyte A . PubChem Substance and Compound databases. Nucleic Acids Res. 2015; 44(D1):D1202-13. PMC: 4702940. DOI: 10.1093/nar/gkv951. View

11.

Lemoine K, Hemon-Ribaud A, Leblanc M, Lhoste J, Tarascon J, Maisonneuve V . Fluorinated Materials as Positive Electrodes for Li- and Na-Ion Batteries. Chem Rev. 2022; 122(18):14405-14439. DOI: 10.1021/acs.chemrev.2c00247. View

12.

Gillis E, Eastman K, Hill M, Donnelly D, Meanwell N . Applications of Fluorine in Medicinal Chemistry. J Med Chem. 2015; 58(21):8315-59. DOI: 10.1021/acs.jmedchem.5b00258. View

13.

Campbell M, Ritter T . Modern carbon-fluorine bond forming reactions for aryl fluoride synthesis. Chem Rev. 2014; 115(2):612-33. DOI: 10.1021/cr500366b. View

14.

Lou T, Willis M . Sulfonyl fluorides as targets and substrates in the development of new synthetic methods. Nat Rev Chem. 2023; 6(2):146-162. DOI: 10.1038/s41570-021-00352-8. View

15.

Paul D, Sanap G, Shenoy S, Kalyane D, Kalia K, Tekade R . Artificial intelligence in drug discovery and development. Drug Discov Today. 2020; 26(1):80-93. PMC: 7577280. DOI: 10.1016/j.drudis.2020.10.010. View

16.

Mayr H, Kempf B, Ofial A . Pi-nucleophilicity in carbon-carbon bond-forming reactions. Acc Chem Res. 2003; 36(1):66-77. DOI: 10.1021/ar020094c. View

17.

Berger R, Resnati G, Metrangolo P, Weber E, Hulliger J . Organic fluorine compounds: a great opportunity for enhanced materials properties. Chem Soc Rev. 2011; 40(7):3496-508. DOI: 10.1039/c0cs00221f. View

18.

Zhang Z, Chen K, Ameduri B, Chen M . Fluoropolymer Nanoparticles Synthesized via Reversible-Deactivation Radical Polymerizations and Their Applications. Chem Rev. 2023; 123(22):12431-12470. DOI: 10.1021/acs.chemrev.3c00350. View

19.

Butcher T, Amberg W, Hartwig J . Transition-Metal-Catalyzed Monofluoroalkylation: Strategies for the Synthesis of Alkyl Fluorides by C-C Bond Formation. Angew Chem Int Ed Engl. 2021; 61(7):e202112251. DOI: 10.1002/anie.202112251. View

20.

Johnson B, Shu Y, Zhuo X, Meanwell N . Metabolic and Pharmaceutical Aspects of Fluorinated Compounds. J Med Chem. 2020; 63(12):6315-6386. DOI: 10.1021/acs.jmedchem.9b01877. View