* 1 Database * 2 Crowdsourcing * 3 Searching * 4 Chemistry document mark-up * 5 History
* 6 Services
* 6.1 SyntheticPages * 6.2 Open PHACTS
* 7 See also * 8 References
The database contains information on more than 50 million molecules from over 500 data sources including:
* EPA DSSTox * U.S. Food and Drug Administration (FDA) * Human Metabolome Database * Journal of Heterocyclic Chemistry * KEGG * KUMGM * LeadScope * LipidMAPS * Marinlit * MDPI * MICAD * MLSMR * MMDB * MOLI * MTDP * Nanogen * Nature Chemical Biology * NCGC * NIAID * National Institutes of Health (NIH) * NINDS Approved Drug Screening Program * NIST * NIST Chemistry WebBook * NMMLSC * NMRShiftDB * PANACHE * PCMD * PDSP * Peptides * Prous Science Drugs of the Future * QSAR * R in fact, the FAQ even states that only limited downloads are allowed: therefore the right to fork is not guaranteed and the project can't be considered free /open .
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. * Structure searching on mobile devices can be done using free apps for iOS (iPhone/iPod/iPad) and for the Android (operating system) .
CHEMISTRY DOCUMENT MARK-UP
The ChemSpider database has been used in combination with text mining as the basis of chemistry document markup . ChemMantis, 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.
ChemSpider was acquired by the Royal Society of Chemistry (RSC) in May, 2009. Prior to the acquisition by RSC, ChemSpider was controlled by a private corporation, ChemZoo Inc. 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.
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.
SyntheticPages is a free interactive database of synthetic chemistry procedures operated by the Royal Society of Chemistry . Users submit synthetic procedures which they have conducted themselves for publication on the site. These procedures may be original works, but they are more often based on literature reactions. Citations to the original published procedure are made where appropriate. They are checked by a scientific editor before posting. The pages do not undergo formal peer-review like a scientific journal article but comments can be made by logged-in users. The comments are also moderated by scientific editors. The intention is to collect practical experience of how to conduct useful chemical synthesis in the lab. While experimental methods published in an ordinary academic journal are listed formally and concisely, the procedures in ChemSpider SyntheticPages are given with more practical detail. Informality is encouraged. Comments by submitters are included as well. Other publications with comparable amounts of detail include _Organic Syntheses _ and _ Inorganic Syntheses _. The SyntheticPages site was originally set up by Professors Kevin Booker-Milburn (University of Bristol ), Stephen Caddick ( University College London ), Peter Scott ( University of Warwick ) and Dr Max Hammond. In February 2010 a merger was announced with the Royal Society of Chemistry's chemical structure search engine ChemSpider and the formation of ChemSpiderSyntheticPages (CSSP).
ChemSpider is serving as the chemical compound repository as part of the Open PHACTS project, an Innovative Medicines Initiative . Open PHACTS will deploy an open standards, open access, semantic web approach to address bottlenecks in small molecule drug discovery - disparate information sources, lack of standards and information overload.
_ Wikidata has the property: CHEMSPIDER ID (P661) _ (see uses)
* ^ Van Noorden, R. (2012). "Chemistry's web of data expands". _Nature_. 483 (7391): 524. PMID 22460877 . doi :10.1038/483524a . * ^ " ChemSpider Blog » Blog Archive » ChemSpider Adopts Creative Commons Licenses". _www.chemspider.com_. * ^ _Chemical & Engineering News_. 85 (24). June 11, 2007. Missing or empty title= (help ) * ^ Antony John Williams (Jan–Feb 2008). " ChemSpider and Its Expanding Web: Building a Structure-Centric Community for Chemists". _Chemistry International_. 30 (1). * ^ Williams, A. J. (2008). "Public chemical compound databases". _Current opinion in drug discovery & development_. 11 (3): 393–404. PMID 18428094 . * ^ Ekins, S; Iyer, M; Krasowski, M. D.; Kharasch, E. D. (2008). "Molecular characterization of CYP2B6 substrates" . _Current drug metabolism_. 9 (5): 363–73. PMC 2426921 _. PMID 18537573 . doi :10.2174/138920008784746346 . * ^ Brumfiel, G. (2008). "Chemists spin a web of data". Nature_. 453 (7192): 139. PMID 18464701 . doi :10.1038/453139a . * ^ E. Curry, A. Freitas, and S. O’Riáin, "The Role of Community-Driven Data Curation for Enterprises," in Linking Enterprise Data, D. Wood, Ed. Boston, MA: Springer US, 2010, pp. 25–47. * ^ "US Environmental Protection Agency (EPA), National Center for Computational Toxicology". _www.slideshare.net_. * ^ "Accurate Mass Measurements: Identifying “Known Unknowns” Using ChemSpider". 22 May 2011. * ^ Williams, A. J. (2011). "Chemspider: A Platform for Crowdsourced Collaboration to Curate Data Derived from Public Compound Databases". _Collaborative Computational Technologies for Biomedical Research_. p. 363. ISBN 9781118026038 . doi :10.1002/9781118026038.ch22 . * ^ Pence, H. E.; Williams, A. (2010). "ChemSpider: An Online Chemical Information Resource". _Journal of Chemical Education_. 87 (11): 1123. doi :10.1021/ed100697w . * ^ Little, J. L.; Williams, A. J.; Pshenichnov, A.; Tkachenko, V. (2011). "Identification of "Known Unknowns" Utilizing Accurate Mass Data and Chem _Spider_". _Journal of the American Society for Mass Spectrometry_. 23 (1): 179–85. PMID 22069037 . doi :10.1007/s13361-011-0265-y . * ^ Hettne, K. M.; Williams, A. J.; Van Mulligen, E. M.; Kleinjans, J.; Tkachenko, V.; Kors, J. A. (2010). "Automatic vs. Manual curation of a multi-source chemical dictionary: The impact on text mining" . _Journal of Cheminformatics_. 2 (1): 3. PMC 2848622 _. PMID 20331846 . doi :10.1186/1758-2946-2-3 . * ^ " ChemSpider Blog » Blog Archive » Who Would Like to Have the Entire ChemSpider Database?". www.chemspider.com_. * ^ " ChemSpider on the App Store". _App Store_. * ^ " ChemSpider Mobile - Android Apps on Google Play". _play.google.com_. * ^ Welcome ChemMantis to ChemZoo and a Call for Contributions from the Community,2008-10-23, A. Williams,blog post * ^ "RSC acquires ChemSpider". Royal Society of Chemistry. 11 May 2009. Retrieved 2009-05-11. * ^ " ChemSpider SyntheticPages". _ ChemSpider SyntheticPages_. Royal Society of Chemistry. Retrieved 26 June 2012. * ^ " ChemSpider and SyntheticPages support synthetic chemistry". _RSC Publishing_. Royal Society of Chemistry. 2010-02-05. Archived from the original on 26 July 2012. Retrieved 2012-06-26. * ^ Williams, A. J. ; Harland, L.; Groth, P.; Pettifer, S. ; Chichester, C.; Willighagen, E. L.; Evelo, C. T.; Blomberg, N.; Ecker, G. ; Goble, C. ; Mons, B. (2012). "Open PHACTS: Semantic interoperability for drug discovery". _ Drug Discovery Today _. 17 (21–22): 1188–1198. PMID 22683805 . doi :10.1016/j.drudis.2012.05.016 .
* v * t * e
* Fellows * Hon. Fellows
* Applied Catalysis Award * Beilby Medal and Prize * Charles Rees Award * Chartered Chemist * Chartered Scientist * Corday-Morgan Prizes * De Gennes Prize * Faraday Lectureship Prize * Green Chemistry Award
* Edward Harrison Memorial Prize * Meldola Medal
* Hickinbottom Award * John B Goodenough Award * Lord Lewis Prize * Ludwig Mond Award * Materials for Industry - Derek Birchall Award * Nyholm Prize for Education * Perkin Prize for Organic Chemistry * Robert Boyle Prize for Analytical Science * Sir George Stokes Award * Tilden Prize
Journals (peer reviewed )
* _Analyst _ * _ Analytical Abstracts _ * _Analytical Methods _
* _Annual Reports on the Progress of Chemistry_
* _A _ * _B _ * _C _
* _ Catalysis Science & Technology _ * _ Catalysts and Catalysed Reactions _ * _ Chemical Communications _ * _Chemical Science _ * _ Chemical Society Reviews _ * _ Proceedings of the Chemical Society _ * _ Chemistry Education Research and Practice _ * _ CrystEngComm _ * _ Dalton Transactions _ * _ Energy and Environmental Science _ * _Environmental Science: Processes border-left-width:2px;border-left-style:solid;width:100%;padding:0px">
* Ewart Jones * John Cadogan * Richard Norman * Jack Lewis * John Mason Ward * Rex Richards * Charles Rees * John Howard Purnell * Edward William Abel * Anthony Ledwith * Steven Ley * Sir Harold Kroto * Simon Campbell * James Feast * David Garner * David Phillips * Lesley Yellowlees * Dominic Tildesley * John Holman (president elect)
* Art collection * Blue plaques * Burlington House