ChemSpider
From Wikipedia, the free encyclopedia
| Chemspider | |
|---|---|
 Chemspider |
|
| Type | Private |
| Founded |  |
| Headquarters | Raleigh, North Carolina February, 2007 |
| Key people | Antony Williams, President |
| Industry | Internet |
| 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.
Contents |
[edit] Database
The database contains >20 million unique molecules from the following sources
- A-L: EPA DSSTox, 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.
[edit] 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.
[edit] Commercial versus free
The ChemSpider service is itself offered free of charge. Search hits include both free information and pointers into commercial databases that may require a subscription for access. As of January 2008 the site does not carry paid advertisements but it does acknowledge some sponsors who donate to support the site. A single corporation called ChemZoo Inc. operates both ChemSpider and a related service called ChemRefer. The latter is a text search engine which indexes chemical and pharmaceutical literature, a sort of Google for chemicals, but without the structure searching offered by ChemSpider.
[edit] 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.
[edit] See also
[edit] References
- 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).
- Antony Williams (Apr - May 2008). "Public Chemical Compound Databases". Current Opinion in Drug Discovery & Development 11 (3).
- Sean Ekins, Manisha Iyer, Matthew D. Krasowski and Evan D. Kharasch (2008). "Molecular Characterization of CYP2B6 Substrates". Current Drug Metabolism 9.
- Geoff Brumfiel (7 May 2008). "Chemists Spin a Web of Data". Nature 453 (7192): 139. doi:.
