Published online 12 November 2008 Nucleic Acids Research, 2009, Vol. 37, Database issue D295–D299 doi:10.1093/nar/gkn850 SuperToxic: a comprehensive database of toxic compounds Ulrike Schmidt1, Swantje Struck 1 , Bjoern Gruening 1 , Julia Hossbach 1 , Ines S. Jaeger1,2, Roza Parol1, Ulrike Lindequist3, Eberhard Teuscher3 and Robert Preissner1,* 1Structural Bioinformatics Group, Institute of Molecular Biology and Bioinformatics, Charite´ – University Medicine Berlin, Arnimallee 22, 14195 Berlin, 2Department of Cardiology and Angiology, Charite´ - University Medicine Berlin, Schumannstr. 20/21, 10117 Berlin and 3Institute of Pharmacy, Ernst-Moritz-Arndt-University Greifswald, Friedrich-Ludwig-Jahn-Strasse 17, 17489 Greifswald, Germany Received August 15, 2008; Revised September 23, 2008; Accepted October 16, 2008 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 com- pounds, representing a tremendous potential to extract new substances. Since predictive toxicology gains in importance, the careful and extensive inves- tigation 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 struc- tures. These molecules are classified according to their toxicity, based on more than 2 million measure- ments. 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, informa- tion 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. INTRODUCTION Toxins are hazardous substances, causing illness or damage to an exposed organism if inhaled, swallowed or absorbed through the skin. They can be found all over in nature and are widely used as drugs in medicine, as toxic- ity strongly depends on concentration. In nature, animals and plants use toxic substances as protection from predators. For example, poisonous mush- rooms or plants use toxins to protect themselves against herbivores. A lot of snakes, scorpions or spiders produce poison to guard themselves from other animals. A number of these substances, originally used by animals or plants to poison their enemies, have become valuable within medi- cine. In cancer treatment, Paclitaxel, a toxin from the Yew tree (Taxaceae) (1), has been applied successfully in the treatment of breast cancer. Vinorelbin, an alkaloid from Cataranthus roseus, shows good results in the therapy of diﬀerent carcinomas (2). Very successful in the ﬁght against infection diseases are the toxins of a variety of fungi, the antibiotics (3). These substances, originally produced from the mushroom to protect themselves against bacterial infec- tions, depict a great breakthrough in medicine, as an impressive amount of medical conditions can now be cured. There are diﬀerent measurements to estimate toxicity: LD50 and LC50 (lethal dose or concentration at which 50% of a population dies) are widely established but also TGI (total growth inhibition), NOEL (no observable eﬀects limit) or LOEL (lowest observable eﬀects level) are used. The wide use of toxins proves the scientiﬁc importance, and confronts researchers with the question for the nature of toxicity. What makes a compound toxic? How can toxicity be detected for unknown compounds? To answer these questions, a close investigation of toxic com- pounds is inescapable, making it necessary to provide a collection of toxins. Databases like Mvir (4) or SCORPION (5) are excellent sources for detailed information, for example, compounds *To whom correspondence should be addressed. Tel: +49 30 8445 1649; Fax: +49 30 8445 1551; Email: robert.preissner@charite.de The authors wish it to be known that, in their opinion, the first two authors should be regarded as joint First Authors 2008 The Author(s) This is an Open Access article distributed under the terms of the Creative Commons Attribution Non-Commercial License (http://creativecommons.org/licenses/ by-nc/2.0/uk/) which permits unrestricted non-commercial use, distribution, and reproduction in any medium, provided the original work is properly cited.