“The Google Maps of drugs”: new online service allows researchers to navigate chemical space

A research team at North Carolina State University has created a free-to-use resource that allows users to interactively navigate the chemical space.

Jun 05, 2018

Findings published recently in Bioinformatics have highlighted the development of ChemMaps, a new free-to-use resource that allows researchers to easily study and visualize over 8000 drugs and 47,000 environmental compounds. The website, aimed at students and researchers who wish to easily navigate the chemical space, allows compounds to be viewed in 3D and real time.

"The premise for ChemMaps was to make it the Google Maps of drugs"

"The premise for ChemMaps was to make it the Google Maps of drugs," commented corresponding author Denis Fourches, Assistant Professor of chemistry at North Carolina State University (NC, USA).

"It allows anyone using a computer or a tablet to easily browse and navigate the chemical space of marketed drugs in a 3D environment. We really wanted to make the graphic interface in ChemMaps relevant for a student or for a specialist in medicinal chemistry."

In ChemMaps, each compound has been visualized as a star within the complex chemical space. Each star is positioned in relationship with others in the chemical space, based on chemical properties.

When a star, or compound, is selected, the user is able to view several key characteristics of the compound, including: chemical structure, systematic name, brand name, medical indication, external identifiers and other physical chemical properties.

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There are currently two maps available to view; the DrugMap and the EnvMap. The DrugMap, which was prepared from the DrugBank database, includes 8000 drugs that are either in development, marketed or withdrawn. The EnvMap contains more than 47,000 compounds of relevance to the National Institute of Environmental Health Studies and the US Environmental Protection Agency, including pesticides and flame retardants.

"This is critical for drug repurposing or chemical risk assessment"

In the future, there are plans to update the site to allow collaborators and companies to visualize proprietary sets of chemicals in ChemMaps. The researchers also aim to improve the interactivity and manipulability of the maps, as well as make the maps compatible with augmented and virtual reality devices.

"This is the first tool in the public domain that allows anyone, particularly non-experts in cheminformatics, to easily, visually and quickly access all this complex chemistry information in one place," Fourches remarked.

"This tool could help researchers better understand the chemical neighborhood of a particular compound. In fact, this is critical for drug repurposing or chemical risk assessment." 

Borrel A, Kleinstreuer N and Fourches D. Exploring drug space with ChemMaps.com. Bioinformatics doi:10.1093/bioinformatics/bty412 (2018); https://news.ncsu.edu/2018/06/fourches-chemmaps/

Jasmine Harris

Digital Editor, Future Science Group

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