Identifying and Correlating Chemical Names & Synonyms


This blog post is intended for people who refer to chemical names/symbols and synonyms in databases like PubMed and PubChem, or in their own scientific papers. There is a similar post for gene symbols and names.

During the research and publishing process, scientists need to refer to their chemicals-of-interest. While there are standardized nomenclatures (IUPAC, SMILESInChITM, etc.), different labs sometimes use different names for the same chemical.

The NCBI PubChem project has set up a system to identify and correlate these various names as well as ‘alias’, ‘synonym’, or ‘also known as’ terms that have been used in the literature.

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NCBI’s Bryant and Bolton receive 2016 Herman Skolnik Award for PubChem database


On August 23, Drs. Stephen Bryant and Evan Bolton received the American Chemical Society (ACS) 2016 Herman Skolnik Award for their work in developing, maintaining, and expanding the National Center for Biotechnology Information’s PubChem database of chemical substances and their biological activities. The award was presented at the ACS 252nd National Meeting & Exposition in Philadelphia.

Figure 1. Drs. Bryant and Bolton receive the American Chemical Society 2016 Herman Skolnik Award.

Figure 1. Drs. Bryant and Bolton receive the American Chemical Society 2016 Herman Skolnik Award.

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Finding Chemical Probes and Modulators – The Hunt for New Chemical Reagents and Medicines


This blog post is a continuation of last week’s blog on finding biological assay data; it is intended for researchers who use PubChem.

Your research focuses on a protein (receptor or enzyme) for which you’d like to identify a chemical probe or modulator. The probe could help to identify the subcellular location of a protein. A modulator may help to determine the biological effects of a particular protein’s activity. Additionally, finding a novel chemical that binds to your protein might assist you in exploring the use of a new class of therapeutics in drug design.

At NCBI, the PubChem BioAssay database stores biological activity assay information, which makes it possible to find experimentally measured targets for millions of chemicals. This blog post shows a simple workflow to download a table (with raw and kinetic data) of chemicals that have been determined to bind to a particular gene/protein target.

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Identifying Chemical Targets – Finding Potential Cross-Reactions and Predicting Side Effects


This blog post is directed toward researchers using PubChem.

You’ve identified a chemical that you’d like to use in your research as a chemical probe for a receptor or an enzyme inhibitor. However, chemicals are known to be able to bind to multiple protein targets, commonly known as “cross-reactivity”. In biological activity assays, this can cause problems with measuring the activity of a specific protein or pathway. If the chemical is employed as a medicant in living organisms, interactions with molecules other than the intended target can cause “side effects”.

At NCBI, the PubChem BioAssay database stores biological activity assay information that makes it possible to find experimentally measured targets for millions of chemicals. This blog post describes a workflow to download a table of gene/protein targets for a particular chemical.

Tamoxifen compound page.

Figure 1. Tamoxifen compound page.

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NCBI’s Open Data – A Source of Experimental Data for Important Discoveries


On a typical day, researchers download about 30 terabytes of data from NCBI in an effort to make discoveries. NCBI began providing online access to data in the early 1990s, starting with the GenBank database of DNA sequences. Over the years we’ve greatly expanded the types and quantity of data available. You can now find on our site descriptions and data from experimental studies such as next-generation sequencing projects, bioactivity assays for small molecules, microarray datasets and genome-wide association studies.

The White House recently recognized these efforts by awarding NCBI Director David J. Lipman with the “Open Science” Champion of Change Award [1]. The scientific community has recognized the benefits of open data. Access to this information serves as  a source of both original and supplemental data for exploration and validation [2-4], which improves the power of experimental data [5] while increasing the speed and decreasing the cost of discovery [6].

In this post, we summarize three recent cases where researchers used data from an NCBI resource/database to make significant discoveries.

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