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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