title: SuperToxic: a comprehensive database of toxic compounds.
abstract: Within our everyday life, we are confronted with a variety of toxic substances of natural or artificial origin. Toxins are already used, e.g. in medicine, but there is still an increasing number of toxic compounds, representing a tremendous potential to extract new substances. Since predictive toxicology gains in importance, the careful and extensive investigation of known toxins is the basis to assess the properties of unknown substances. In order to achieve this aim, we have collected toxic compounds from literature and web sources in the database SuperToxic. The current version of this database compiles about 60,000 compounds and their structures. These molecules are classified according to their toxicity, based on more than 2 million measurements. The SuperToxic database provides a variety of search options like name, CASRN, molecular weight and measured values of toxicity. With the aid of implemented similarity searches, information about possible biological interactions can be gained. Furthermore, connections to the Protein Data Bank, UniProt and the KEGG database are available, to allow the identification of targets and those pathways, the searched compounds are involved in. This database is available online at: http://bioinformatics.charite.de/supertoxic.
authors.affiliation: Structural Bioinformatics Group, Institute of Molecular Biology and Bioinformatics, Charité - University Medicine Berlin, Arnimallee 22, 14195 Berlin, Germany.
authors.forename: Ulrike
authors.initials: U
authors.lastname: Schmidt
authors.forename: Swantje
authors.initials: S
authors.lastname: Struck
authors.forename: Bjoern
authors.initials: B
authors.lastname: Gruening
authors.forename: Julia
authors.initials: J
authors.lastname: Hossbach
authors.forename: Ines S
authors.initials: IS
authors.lastname: Jaeger
authors.forename: Roza
authors.initials: R
authors.lastname: Parol
authors.forename: Ulrike
authors.initials: U
authors.lastname: Lindequist
authors.forename: Eberhard
authors.initials: E
authors.lastname: Teuscher
authors.forename: Robert
authors.initials: R
authors.lastname: Preissner
mesh_terms: D016208:Databases, Factual; D064420:Drug-Related Side Effects and Adverse Reactions; D004364:Pharmaceutical Preparations / Q000737:chemistry; D014116:Toxicology; D014118:Toxins, Biological / Q000737:chemistry
chemical_list: D004364:Pharmaceutical Preparations; D014118:Toxins, Biological