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. 2019 Jan 8;47(D1):D1102-D1109.
doi: 10.1093/nar/gky1033.

PubChem 2019 update: improved access to chemical data

Sunghwan Kim  1 , Jie Chen  1 , Tiejun Cheng  1 , Asta Gindulyte  1 , Jia He  1 , Siqian He  1 , Qingliang Li  1 , Benjamin A Shoemaker  1 , Paul A Thiessen  1 , Bo Yu  1 , Leonid Zaslavsky  1 , Jian Zhang  1 , Evan E Bolton  1
Affiliations

PubChem 2019 update: improved access to chemical data

Sunghwan Kim et al. Nucleic Acids Res. .

Abstract

PubChem (https://pubchem.ncbi.nlm.nih.gov) is a key chemical information resource for the biomedical research community. Substantial improvements were made in the past few years. New data content was added, including spectral information, scientific articles mentioning chemicals, and information for food and agricultural chemicals. PubChem released new web interfaces, such as PubChem Target View page, Sources page, Bioactivity dyad pages and Patent View page. PubChem also released a major update to PubChem Widgets and introduced a new programmatic access interface, called PUG-View. This paper describes these new developments in PubChem.

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Figures

Figure 1.
Figure 1.
Number of unique PubChem users per month (interactive users only).
Figure 2.
Figure 2.
PubChem Target View page for the human histamine receptor H1 (HRH1) gene (https://pubchem.ncbi.nlm.nih.gov/target/gene/3269) (bottom right), along with its example entry points from the Compound Summary page for CID 2678 (https://pubchem.ncbi.nlm.nih.gov/compound/2678) and the BioAssay Record page for AID 238823 (https://pubchem.ncbi.nlm.nih.gov/bioassay/238823).
Figure 3.
Figure 3.
PubChem Bioactivity dyad page for SID 4247730 (corresponding to CID 3241895) and AID 820 (https://pubchem.ncbi.nlm.nih.gov/bioassay/820#sid=4247730) (right). This page can be accessed from the Substance Record page for SID 4247730 (https://pubchem.ncbi.nlm.nih.gov/substance/4247730), the Compound Summary page for CID 3241895 (https://pubchem.ncbi.nlm.nih.gov/compound/3241895), or the BioAssay Record page for AID 820 (https://pubchem.ncbi.nlm.nih.gov/bioassay/238823).
Figure 4.
Figure 4.
PubChem Patent View page for US8501698 (https://pubchem.ncbi.nlm.nih.gov/patent/US8501698) (right). This page can be accessed from the ‘Depositor-Supplied Patent Identifiers’ section on the Compound Summary page for CID 4247730 (https://pubchem.ncbi.nlm.nih.gov/compound/2162) (left).
See this image and copyright information in PMC

References

    1. Kim S., Thiessen P.A., Bolton E.E., Chen J., Fu G., Gindulyte A., Han L., He J., He S., Shoemaker B.A. et al. . PubChem substance and compound databases. Nucleic Acids Res. 2016; 44:D1202–D1213. - PMC - PubMed
    1. Wang Y., Bryant S.H., Cheng T., Wang J., Gindulyte A., Shoemaker B.A., Thiessen P.A., He S., Zhang J.. PubChem BioAssay: 2017 update. Nucleic Acids Res. 2017; 45:D955–D963. - PMC - PubMed
    1. Kim S. Getting the most out of PubChem for virtual screening. Expert Opin. Drug Discov. 2016; 11:843–855. - PMC - PubMed
    1. Hähnke V.D., Kim S., Bolton E.E.. PubChem chemical structure standardization. J. Cheminform. 2018; 10:36. - PMC - PubMed
    1. Kim S., Thiessen P.A., Cheng T., Yu B., Shoemaker B.A., Wang J.Y., Bolton E.E., Wang Y.L., Bryant S.H.. Literature information in PubChem: associations between PubChem records and scientific articles. J. Cheminform. 2016; 8:32. - PMC - PubMed

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