structure is compared with the remaining database entries’ ﬁngerprints. If all bits set to one coincide, the query struc- ture is a substructure of this database compound. Server SuperToxic is designed as a relational database, which is implemented in a MySQL server. For chemical function- ality, the MyChem/OpenBabel package is added. The web access is enabled via an Apache Webserver 2.2. The web site is built in PHP5 and HTML. For the molecule drawing and uploading function, the tool MarvinSketch and for visual inspection of compounds, Jmol (26) is implemented. CONCLUSION AND FUTURE DIRECTIONS SuperToxic is a rich source of toxicological data, combin- ing structural, functional and chemical information, along with corresponding toxicity values. Features, like similar- ity screening and substructure search, enable to character- ize and estimate the potential toxicity of substances which have not been validated yet. The application of SuperToxic might help to reduce the amount of animal testing, e.g. for the risk assessment of new drugs, or to fulﬁll the new EU REACH requirements. Additionally, this database represents a valuable support during toxin research, as the information about the com- pounds will facilitate experimental design. The range of toxicity, possible targets, mode of action and chemical modiﬁcation to lower toxicity can be retrieved. SuperToxic is planned for further enlargement, data concerning peptides and proteins will be added, and eco- toxicological information will be considered. In addition to that, an upload function enables the scientiﬁc commu- nity to contribute by adding new compounds or supple- mentary information. In order to provide up-to-date information the database will be updated twice a year. FUNDING Deutsche Forschungsgemeinschaft (SFB 449); IRTG Berlin-Boston-Kyoto; Investitionsbank Berlin (IBB); Deutsche Krebshilfe. Funding for the open access charge: Deutsche Forschungsgemeinschaft (SFB-449). Conﬂict of interest statement. None declared. REFERENCES 1. Crown,J., O’Leary,M. and Ooi,W.S. (2004) Docetaxel and pacli- taxel in the treatment of breast cancer: a review of clinical experi- ence. Oncologist, 9 (Suppl. 2), 24–32. 2. Conti,F. and Vici,P. (1998) [Vinorelbin in the treatment of breast cancer: current status and prospectives for the future]. Clin. Ter., 149, 61–74. 3. Solomkin,J.S. and Miyagawa,C.I. (1994) Principles of antibiotic therapy. Surg. Clin. North Am., 74, 497–517. 4. Zhou,C.E., Smith,J., Lam,M., Zemla,A., Dyer,M.D. and Slezak,T. (2007) MvirDB—a microbial database of protein toxins, virulence factors and antibiotic resistance genes for bio-defence applications. Nucleic Acids Res., 35, D391–D394. 5. Srinivasan,K.N., Gopalakrishnakone,P., Tan,P.T., Chew,K.C., Cheng,B., Kini,R.M., Koh,J.L., Seah,S.H. and Brusic,V. (2002) Nucleic Acids Research, 2009, Vol. 37, Database issue D299 SCORPION, a molecular database of scorpion toxins. Toxicon, 40, 23–31. 6. Eckhardt,S. (2002) Recent progress in the development of antican- cer agents. Curr. Med. Chem. Anticancer Agents, 2, 419–439. 7. Langtry,H.D. and Wilde,M.I. (1998) Omeprazole. a review of its use in Helicobacter pylori infection, gastro-oesophageal reﬂux dis- ease and peptic ulcers induced by nonsteroidal anti-inﬂammatory drugs. Drugs, 56, 447–486. 8. Commission of the European Communities (2003) Proposal concerning the registration, evaluation, authorisation and restriction of chemicals (REACH). (COM(2003)644Final), Bruxelles, EU. 9. Wullenweber,A., Kroner,O., Kohrman,M., Maier,A., Dourson,M., Rak,A., Wexler,P. and Tomljanovic,C. (2008) Resources for global risk assessment: the International Toxicity Estimates for Risk (ITER) and Risk Information Exchange (RiskIE) databases. Toxicol. Appl. Pharmacol., doi: 10.1016/j.taap.2007. 12.035. 10. Fostel,J.M. (2008) Towards standards for data exchange and integration and their impact on a public database such as CEBS (Chemical Eﬀects in Biological Systems). Toxicol. Appl. Pharmacol., doi:10.1016/j.taap.2008.06.015. 11. Waters,M., Stasiewicz,S., Merrick,B.A., Tomer,K., Bushel,P., Paules,R., Stegman,N., Nehls,G., Yost,K.J., Johnson,C.H. et al. (2008) CEBS—Chemical Eﬀects in Biological Systems: a public data repository integrating study design and toxicity data with microarray and proteomics data. Nucleic Acids Res., 36, D892–D900. 12. Benigni,R., Netzeva,T.I., Benfenati,E., Bossa,C., Franke,R., Helma,C., Hulzebos,E., Marchant,C., Richard,A., Woo,Y.T. et al. (2007) The expanding role of predictive toxicology: an update on the (Q)SAR models for mutagens and carcinogens. J. Environ. Sci. Health C Environ. Carcinog. Ecotoxicol. Rev., 25, 53–97. 13. Benigni,R. and Bossa,C. (2008) Predictivity of QSAR. J. Chem. Inf. Model, 48, 971–980. 14. Lipinski,C.A., Lombardo,F., Dominy,B.W. and Feeney,P.J. (1997) Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings. Adv. Drug Del. Rev., 23, 3–25. 15. Richard,A.M. (2004) DSSTox update & future plans. QSAR and ModelingSociety Newsletter, 15, 34–36. 16. Shoemaker,R.H. (2006) The NCI60 human tumour cell line antic- ancer drug screen. Nat. Rev. Cancer, 6, 813–823. 17. Teuscher, E. and Lindequist, U. (1994) Biogene Gifte. 2. Auﬂ. Gustav Fischer Verlag, Stuttgart, 3. Auﬂ. in press, Wiss. Verlagsgesellschaft Stuttgart, Germany. 18. Kanehisa,M., Goto,S., Hattori,M., Aoki-Kinoshita,K.F., Itoh,M., Kawashima,S., Katayama,T., Araki,M. and Hirakawa,M. (2006) From genomics to chemical genomics: new developments in KEGG. Nucleic Acids Res., 34, D354–D357. 19. Deshpande,N., Addess,K.J., Bluhm,W.F., Merino-Ott,J.C., Townsend-Merino,W., Zhang,Q., Knezevich,C., Xie,L., Chen,L., Feng,Z. et al. (2005) The RCSB Protein Data Bank: a redesigned query system and relational database based on the mmCIF schema. Nucleic Acids Res., 33, D233–D237. 20. Berman,H.M., Westbrook,J., Feng,Z., Gilliland,G., Bhat,T.N., Weissig,H., Shindyalov,I.N. and Bourne,P.E. (2000) The Protein Data Bank. Nucleic Acids Res., 28, 235–242. 21. The UniProt (2008) The universal protein resource (UniProt). Nucleic Acids Res., 36, D190–D195. 22. Guha,R., Howard,M.T., Hutchison,G.R., Murray-Rust,P., Rzepa,H., Steinbeck,C., Wegner,J. and Willighagen,E.L. (2006) The Blue Obelisk-interoperability in chemical informatics. J. Chem. Inf. Model, 46, 991–998. 23. Goede,A., Dunkel,M., Mester,N., Frommel,C. and Preissner,R. (2005) SuperDrug: a conformational drug database. Bioinformatics, 21, 1751–1753. 24. Dunkel,M., Fullbeck,M., Neumann,S. and Preissner,R. (2006) SuperNatural: a searchable database of available natural com- pounds. Nucleic Acids Res., 34, D678–D683. 25. Martin,Y.C., Kofron,J.L. and Traphagen,L.M. (2002) Do structu- rally similar molecules have similar biological activity? J. Med. Chem., 45, 4350–4358. 26. Herra´ ez,A. (2006) Biomolecules in the computer: Jmol to the rescue. Biochem. Mol. Biol. Educ., 34, 255–261.