A new article published online on November 25, 2014 in the peer-reviewed journal Toxicology describes a new database containing three-dimensional (3D) structures of endocrine disrupting chemicals (EDCs) for virtual screening. Researchers from the University of Cartagena, Colombia built the freely available database called EDCs DataBank using the open-source database system MySQL employing the EU list of potential EDCs and the Endocrine Disruption Exchange (TEDX) list. EDCs DataBank contains the 3D structures available on PubChem. Further, the authors included information from different databases and text mining tools. Currently EDCs DataBank contains 615 molecules, including food contact substances. The database can be used (i) to study toxicological effects of the molecules, (ii) to develop pharmaceuticals targeting hormone receptors through docking studies, (iii) for high-throughput virtual screening and (iv) for ligand-protein interaction analysis. The authors emphasize that EDCs DataBank has been developed in a user-friendly environment and contains valuable structural and toxicological information for EDCs that can be used free of charge for research, academia and general population.
Montes-Grajales, D., Olivero-Verbel, J. (2014). “EDCs DataBank: 3D-Structure database of endocrine disrupting chemicals.” Toxicology (published online November 25, 2014)