Updates to ChemMaps
Access to visualization tools to navigate chemical space has become more important due to the increasing size and diversity of publicly accessible compendiums of high-throughput screening (HTS) and other descriptor and effects data. Construction of such tools relies on complex projection techniques using molecular descriptors. However, application of these techniques requires advanced programming skills that are beyond the capabilities of many stakeholders. Inspired by the Google Maps application, NICEATM developed the ChemMaps.com webserver to easily navigate chemical space. The first version of ChemMaps.com was limited to exploration of drugs and drug candidates. ChemMaps.com v2.0, released in 2022, added data on approximately one million environmental chemicals from the EPA DSSTox inventory (Borrel et al. 2023). ChemMaps.com v2.0 incorporates mapping to HTS assay data from the U.S. federal Tox21 research collaboration, which includes results from approximately 2,000 assays tested on up to 10,000 chemicals. Users can visualize chemical activity both by assay and target directly on the map and compare chemical spaces occupied by active and inactive chemicals. ChemMaps.com v2.0 also has new navigation options, including an on-the-fly distance measurement between two chemicals selected on the 3D map and a map screenshot button.