Nav: Home

ChemMaps lets researchers navigate the chemical universe

June 04, 2018

Researchers from North Carolina State University have created a new online service - ChemMaps - that allows users to interactively navigate the chemical space of over 8,000 drugs and 47,000 environmental compounds in 3D and real time. ChemMaps is designed to be a central resource for students and researchers who want to easily visualize and study complicated sets of chemical structures. The first release of the free-to-use website is available at http://www.chemmaps.com.

"The premise for ChemMaps was to make it the Google Maps of drugs," says Denis Fourches, assistant professor of chemistry at NC State. "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."

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, medical indication, external identifiers, and other physical chemical properties.

Currently, there are two main maps available. The DrugMap includes around 8,000 drugs (marketed, in development and withdrawn) and was prepared from the DrugBank database. The environmental map, or EnvMap, includes over 47,000 compounds (such as pesticides or flame retardants) of relevance for the National Institute of Environmental Health Studies (NIEHS) and the United States Environmental Protection Agency (EPA) and was prepared from the Tox21, Toxcast, and other NIEHS databases.

The researchers plan to add features over time, including the ability for collaborators and companies to visualize and project proprietary sets of chemicals onto the ChemMaps. They also plan to make the maps even more interactive, easy to manipulate, and 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 says. "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."

The research appears in Bioinformatics. Dr. Alex Borrel, former NC State postdoctoral fellow currently at the NIEHS and first author of the paper, created the program. Fourches conceived ChemMaps and is corresponding author. Dr. Nicole Kleinstreuer, computational biologist at the NIEHS, also contributed to the work.
-end-
Note to editors: An abstract of the paper follows

"Exploring Drug Space with ChemMaps.com"

DOI: 10.1093/bioinformatics/bty412

Authors: Alexandre Borrel and Denis Fourches, North Carolina State University; Alexandre Borrel and Nicole Kleinstreuer, National Institute of Environmental Health Sciences

Published: Online in Bioinformatics

Abstract:

Easily navigating chemical space has become more important due to the increasing size and diversity of publicly-accessible databases such as DrugBank, ChEMBL, or Tox21. To do so, modelers typically rely on complex projection techniques using molecular descriptors computed for all the chemicals to be visualized. However, the multiple cheminformatics steps required to prepare, characterize, compute and explore those molecules, are technical, typically necessitate scripting skills, and thus represent a real obstacle for non-specialists. We developed the ChemMaps.com webserver to easily browse, navigate, and mine chemical space. The first version of ChemMaps.com features more than 8,000 approved, in development, and rejected drugs, as well as over 47,000 environmental chemicals. The webserver is freely available at http://www.chemmaps.com

North Carolina State University

Related Chemistry Articles:

The chemistry of olive oil (video)
Whether you have it with bread or use it to cook, olive oil is awesome.
With more light, chemistry speeds up
Light initiates many chemical reactions. Experiments at the Laser Centre of the Institute of Physical Chemistry of the Polish Academy of Sciences and the University of Warsaw's Faculty of Physics have for the first time demonstrated that increasing the intensity of illumination some reactions can be significantly faster.
The chemistry of whiskey (video)
Derby Day means it's time to recognize the chemical process of distillation, which makes bourbon possible.
Restoration based on chemistry
Considered the pinnacle of mediaeval painting, the Ghent Altarpiece was painted around 1432 by Jan van Eyck and probably his brother Hubert.
The chemistry of redheads (video)
The thing that sets redheads apart from the crowd is pigmentation.
Scientists discover helium chemistry
The scientists experimentally confirmed and theoretically explained the stability of Na2He.
What might Trump mean for chemistry? (video)
Donald Trump is now the 45th president of the US.
Chemistry on the edge
Defects and jagged surfaces at the edges of nanosized platinum and gold particles are key hot spots for chemical reactivity, researchers confirmed using a unique infrared probe at Berkeley Lab.
Light powers new chemistry for old enzymes
Princeton researchers have developed a method that irradiates biological enzymes with light to expand their highly efficient and selective capacity for catalysis to new chemistry.
Better chemistry through...chemistry
Award-winning UCSB professor Bruce Lipshutz is out to make organic chemistry better for the planet

Related Chemistry Reading:

Best Science Podcasts 2018

We have hand picked the best science podcasts for 2018. Sit back and enjoy new science podcasts updated daily from your favorite science news services and scientists.
Now Playing: TED Radio Hour

The Right To Speak
Should all speech, even the most offensive, be allowed on college campuses? And is hearing from those we deeply disagree with ... worth it? This hour, TED speakers explore the debate over free speech. Guests include recent college graduate Zachary Wood, political scientist Jeffrey Howard, novelist Elif Shafak, and journalist and author James Kirchick.
Now Playing: Science for the People

#486 Volcanoes
This week we're talking volcanoes. Because there are few things that fascinate us more than the amazing, unstoppable power of an erupting volcano. First, Jessica Johnson takes us through the latest activity from the Kilauea volcano in Hawaii to help us understand what's happening with this headline-grabbing volcano. And Janine Krippner joins us to highlight some of the lesser-known volcanoes that can be found in the USA, the different kinds of eruptions we might one day see at them, and how damaging they have the potential to be. Related links: Kilauea status report at USGS A beginner's guide to Hawaii's otherworldly...