ChemSpider
From Wikipedia
| Chemspider | |
| Founded | |
|---|---|
| Headquarters | Raleigh, North Carolina February, 2007 |
| Key people | Antony Williams, President |
| Industry | Internet, Information science |
| Parent | Royal Society of Chemistry |
| Website | www.ChemSpider.com |
Chemspider is a chemical database. The system was first launched in March 2007 in a beta release form and transitioned to release in March 2008. ChemSpider has expanded the generic support of a chemistry database to include support of the Wikipedia chemical structure collection via their WiChempedia implementation. ChemSpider was acquired by the Royal Society of Chemistry in May, 2009.[1]
Contents |
Database
The database contains more than 20 million unique molecules from the following sources
- A-L: EPA DSSTox, U.S. Food and Drug Administration (FDA), Human Metabolome Database, Journal of Heterocyclic Chemistry, KEGG, KUMGM, LeadScope, LipidMAPS
- M-N: Marinlit, MDPI, MICAD, MLSMR, MMDB, MOLI, MTDP, Nanogen, Nature Chemical Biology, NCGC, NIAID, NIH/NLM, NINDS Approved Drug Screening Program, NIST, NIST Chemistry WebBook, NMMLSC, NMRShiftDB
- P-S: PANACHE, PCMD, PDSP, Peptides, Prous Science Drugs of the Future, QSAR, R&D Chemicals, San Diego Center for Chemical Genomics, SGCOxCompounds, SGCStoCompounds, SMID, Specs, Structural Genomics Consortium, SureChem, Synthon-Lab
- T-Z: Thomson Pharma, Total TOSLab Building-Blocks, UM-BBD, UPCMLD, UsefulChem, Web of Science, xPharm, ZINC
The database can be updated with user contributions including chemical structure deposition, spectra deposition and user curation.
Searching
A number of available search modules are provided
- The standard search allows querying for systematic names, trade names and synonyms and registry numbers
- The advanced search allows interactive searching by chemical structure, chemical substructure, using also molecular formula and molecular weight range, CAS numbers, suppliers, etc. The search can be used to widen or restrict already found results.
- The literature search allows text-based searching of almost 1/2 million Chemistry Open Access articles from a dozen different sources including the Royal Society of Chemistry, IUPAC, the Journal of Biological Chemistry, the Proceedings of the National Academy of Sciences, the International Union of Crystallography and a number of other publishers.
Chemistry document mark-up
The ChemSpider database has been used in combination with text mining as the basis of chemistry document markup. ChemMantis[2], the Chemistry Markup And Nomenclature Transformation Integrated System uses algorithms to identify and extract chemical names from documents and web pages and converts the chemical names to chemical structures using name-to-structure conversion algorithms and dictionary look-ups in the ChemSpider database. The result is an integrated system between chemistry documents and information look-up via ChemSpider into over 150 data sources.
Commercial versus free
The ChemSpider service is owned by the Royal Society of Chemistry, and its services are offered free of charge. Search hits include both free information and pointers into commercial databases that may require a subscription for access. Prior to the acquisition by RSC, ChemSpider was controlled by a private corporation, ChemZoo Inc.
Services
A number of services are made available online. These include the conversion of chemical names to chemical structures, the generation of SMILES and InChI strings as well as the prediction of many physicochemical parameters and integration to a web service allowing NMR prediction. The organization is working with RSC to develop a hash table resolver for InChIKeys, shorter hashed forms of InChIs.
See also
References
- ↑ "RSC acquires ChemSpider". Royal Society of Chemistry. 11 May 2009. http://www.rsc.org/AboutUs/News/PressReleases/2009/ChemSpider.asp. Retrieved 2009-05-11.
- ↑ Welcome ChemMantis to ChemZoo and a Call for Contributions from the Community,2008-10-23, A. Williams,blog post
- Chemical & Engineering News, 85(24), June 11, 2007.
- Antony Williams (Jan-Feb 2008). "ChemSpider and Its Expanding Web: Building a Structure-Centric Community for Chemists". Chemistry International 30 (1). http://www.iupac.org/publications/ci/2008/3001/ic_chemspider.html.
- Antony Williams (Apr - May 2008). [Expression error: Missing operand for > "Public Chemical Compound Databases"]. Current Opinion in Drug Discovery & Development 11 (3).
- Sean Ekins, Manisha Iyer, Matthew D. Krasowski and Evan D. Kharasch (2008). [Expression error: Missing operand for > "Molecular Characterization of CYP2B6 Substrates"]. Current Drug Metabolism 9.
- Geoff Brumfiel (2008-05-07). [Expression error: Missing operand for > "Chemists Spin a Web of Data"]. Nature 453 (7192): 139. doi:. PMID 18464701.