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U.S. EPA Technology Innovation and Field Services Division

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CHEMMAPS
North Carolina State University, 2018

Researchers from North Carolina State University have created ChemMaps, a new online portal that allows users to interactively navigate the chemical space of over 47,000 environmental compounds and 8,000 drugs in 3D and real time. ChemMaps is designed to be a central resource for students and researchers who want easy visualization when studying complicated sets of chemical structures. The first release of the free-to-use website is available at http://www.chemmaps.com. With ChemMaps, the chemicals look like stars, points of light scattered across the screen. Each star, or compound, is positioned in relationship to the others within the complex chemical space based on their structural properties. When a user clicks on a particular compound-star, several key characteristics of that chemical are displayed: its systematic name, brand name, chemical structure, external identifiers, and other physical and chemical properties. The environmental map (EnvMap) includes compounds of relevance to U.S. EPA and NIEHS (e.g., pesticides, flame retardants) and is potentially useful to chemical risk assessment. A paper on the development and use of ChemMaps, "Exploring drug space with ChemMaps.com," by A. Borrel, N.C. Kleinstreuer, and D. Fourches will be published in Bioinformatics.



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