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. 2021 Jan 8;49(D1):D1388-D1395.
doi: 10.1093/nar/gkaa971.

PubChem in 2021: new data content and improved web interfaces

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 in 2021: new data content and improved web interfaces

Sunghwan Kim et al. Nucleic Acids Res. .

Abstract

PubChem (https://pubchem.ncbi.nlm.nih.gov) is a popular chemical information resource that serves the scientific community as well as the general public, with millions of unique users per month. In the past two years, PubChem made substantial improvements. Data from more than 100 new data sources were added to PubChem, including chemical-literature links from Thieme Chemistry, chemical and physical property links from SpringerMaterials, and patent links from the World Intellectual Properties Organization (WIPO). PubChem's homepage and individual record pages were updated to help users find desired information faster. This update involved a data model change for the data objects used by these pages as well as by programmatic users. Several new services were introduced, including the PubChem Periodic Table and Element pages, Pathway pages, and Knowledge panels. Additionally, in response to the coronavirus disease 2019 (COVID-19) outbreak, PubChem created a special data collection that contains PubChem data related to COVID-19 and the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2).

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Figures

Figure 1.
Figure 1.
Growth of the number of unique PubChem users per month, as tracked by Google Analytics. The data shown here are for interactive users who access PubChem through web browsers only and does not include programmatic users.
Figure 2.
Figure 2.
Partial screen shot of the page returned from a text query ‘glucose’ (https://pubchem.ncbi.nlm.nih.gov/#query=glucose). PubChem interprets the query and suggest the best record pertinent to the query (Box A). The new search interface allows the user to simultaneously search multiple collections and hits returned from different collections can be viewed by click the corresponding tabs (Box B). Clicking one of the returned hits directs the user to the page dedicated to the record (Box C). The user can perform additional tasks using the buttons available on the right column of the page (Box D).
Figure 3.
Figure 3.
Searching PubChem using a chemical structure input. The user can provide a chemical structure query by either using a line notation (e.g. SMILES or InChI) or by drawing the input molecule with the PubChem Sketcher (Box A). The new search interface performs different types of structure searches, including identity, similarity, substructure and superstructure searches (Box B).
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References

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