ChemMaps.com v2.0: exploring the environmental chemical universe
Alexandre Borrel1, Mike Conway2, Sue Z Nolte2
1Inotiv, RTP, NC, 27560, USA.
Nucleic Acids Research
|May 17, 2023
Summary
ChemMaps.com v2.0 offers an enhanced webserver for navigating environmental chemical space, integrating over one million chemicals and high-throughput screening data. This tool simplifies access to complex chemical data for researchers and stakeholders.
Area of Science:
- Environmental chemistry
- Computational toxicology
- cheminformatics
Background:
- Increasingly large chemical databases and high-throughput screening (HTS) data necessitate advanced tools for navigation.
- Many stakeholders lack the advanced programming skills required for current visualization techniques.
- Accessibility to environmental chemical data is crucial for risk assessment and research.
Purpose of the Study:
- To develop an updated, user-friendly webserver (ChemMaps.com v2.0) for exploring environmental chemical space.
- To integrate a comprehensive inventory of environmental chemicals and associated screening data.
- To provide a case example of chemical space navigation for a chemical of significant environmental concern.
Main Methods:
- Development of ChemMaps.com version 2.0, released in 2022.
- Inclusion of approximately one million environmental chemicals from the EPA's Distributed Structure-Searchable Toxicity (DSSTox) inventory.
- Mapping of high-throughput screening (HTS) assay data from the U.S. federal Tox21 research collaboration program (approx. 2000 assays, up to 10,000 chemicals).
Main Results:
- ChemMaps.com v2.0 now provides access to a significantly expanded environmental chemical space.
- Integration of extensive HTS data allows for comparative analysis across numerous assays and chemicals.
- Demonstrated utility through a case study on Perfluorooctanoic Acid (PFOA) within the Per- and polyfluoroalkyl substances (PFAS) family.
Conclusions:
- ChemMaps.com v2.0 enhances accessibility to complex environmental chemical data for a wider audience.
- The webserver facilitates the exploration of chemical relationships and potential toxicological profiles.
- Improved navigation of environmental chemical space aids in risk assessment and research for chemicals like PFAS.
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