PubChem in 2021: new data content and improved web interfaces
Open accessAbstract
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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More than 85% (234 drugs) of newly added drugs have external identifiers in PubChem, WHO INN, DrugBank, ChEMBLdb, KEGG, UNII, UMLS, etc.
“More than 85% (234 drugs) of the newly added drugs have external identifiers in PubChem (25), World Health Organization (WHO) International Nonproprietary Names (INN), DrugBank (26), ChEMBLdb (27), KEGG (28), FDA’s Global Substance Registration System—Unique Ingredient Identifier (UNII; https://bit.ly/3MNMqwQ), Unified Medical Language System, UMLS (29), etc. (Table 1).”
From DrugCentral 2023 extends human clinical data and integrates veterinary drugs (2023) · cites this paper as [25]
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- Authors
- Kim, S., Chen, J., Cheng, T., Gindulyte, A., He, J., He, S., Li, Q., Shoemaker, B. A., Thiessen, P. A., Yu, B., Zaslavsky, L., Zhang, J., & Bolton, E. E.
- Affiliations
- National Institutes of Health (US)
- National Center for Biotechnology Information, National Library of Medicine, National Institutes of Health, Department of Health and Human Services, Bethesda, MD, 20894, USA
- Corresponding author
- Bolton, Evan E
- ORCID
- Venue
- Nucleic Acids Research
- Publisher
- Oxford University Press (OUP)
- Published
- 2020-11-05
- Volume
- 49
- Issue
- D1
- Pages
- D1388-D1395
- ISSN
- 0305-1048 (ISSN-L)
- 1362-4962
- PMC
- PMC7778930
- OpenAlex
- W3097145107
- Cited by
- 3,953
- References
- 67
- Citations by year
- 2026: 442 · 2025: 588 · 2024: 638 · 2023: 963 · 2022: 913 · 2021: 402 · 2020: 3
- FWCI
- 546.13
- Type
- journal article
- Language
- en
- Open access
- gold
- doi.org
- Licence
- public-domain
- Locations
- Nucleic Acids Research (publishedVersion, public-domain)
- PubMed Central (publishedVersion)
- PubMed (publishedVersion)
- Funders
- National Institutes of Health
- Topics
- Physical Sciences › Computer Science › Information Systems › Research Data Management Practices
- Physical Sciences › Computer Science › Computational Theory and Mathematics › Computational Drug Discovery Methods
- Life Sciences › Biochemistry, Genetics and Molecular Biology › Molecular Biology › Biomedical Text Mining and Ontologies
- Keywords
- PubChem, chemical information resources, chemical property data, patent information, reaction pathways, COVID-19 pandemic, SARS-CoV-2
- MeSH terms
- COVID-19, SARS-CoV-2, Humans, Public Health, Software, User-Computer Interface, Information Storage and Retrieval, Internet, Drug Discovery, Epidemics, Databases, Chemical
About these checks
Registry, retraction, Cites and statistics results are computed, not judged, with one exception: a printed reference that no index lists is read once by a model before it counts as a citation error. Claims are extracted by a model and kept only when their quote appears verbatim in the text; each cited source is then checked, with a model’s help, for whether it says what the claim relies on. Those verdicts can be wrong — read the claim’s quote and the cited source before relying on one.
Statistics and arithmetic are recomputed, not judged.
Confidence bands are shown only for fields calibrated on our annotated test set. None is calibrated yet, so no band is shown.
What counts as a claim ›How we measure confidence ›How we check this ›
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