Fire at 01:53, 14 November 2023

2023-11-14T01:53:27Z

← Older revision		Revision as of 10:53, 14 November 2023
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	==See also==		==See also==

	{{Wikidata property\|~~P661~~}}		{{Wikidata property\|P811}}

	* [[NIST]]		* [[NIST]]

imported>Fire: Created page with "{{Short description|Database of chemicals owned by the Royal Society of Chemistry}} {{Self reference|For the use of ChemSpider on Wikipedia, see Wikipedia:ChemSpider.}} {{Infobox biodatabase |title =ChemSpider |logo =150px |description = A chemical structure database providing fast access to over 100 million structures, properties and associated information. |scope = |organism = |center = Raleigh, North Carolina, United States |la..."

2023-01-03T08:14:35Z

Created page with "{{Short description|Database of chemicals owned by the Royal Society of Chemistry}} {{Self reference|For the use of ChemSpider on Wikipedia, see Wikipedia:ChemSpider.}} {{Infobox biodatabase |title =ChemSpider |logo =150px |description = A chemical structure database providing fast access to over 100 million structures, properties and associated information. |scope = |organism = |center = Raleigh, North Carolina, United States |la..."

New page

{{Short description|Database of chemicals owned by the Royal Society of Chemistry}}
{{Self reference|For the use of ChemSpider on Wikipedia, see [[Wikipedia:ChemSpider]].}}
{{Infobox biodatabase
|title =ChemSpider
|logo =[[Image:ChemSpider Logo.png|150px]]
|description = A chemical structure database providing fast access to over 100 million structures, properties and associated information.
|scope =
|organism =
|center = [[Raleigh, North Carolina]], United States
|laboratory = {{Plainlist|
* [[Antony John Williams|Antony J. Williams]]
* [[Royal Society of Chemistry]]<ref>{{Cite journal | doi = 10.1038/483524a| pmid = 22460877| title = Chemistry's web of data expands| journal = Nature| volume = 483| issue = 7391| pages = 524| year = 2012| last1 = Van Noorden | first1 = R. | bibcode = 2012Natur.483..524V| doi-access = free}}</ref>
}}
| key_people =
|author =
|pmid =
|released =
|standard =
|format =
|url = [http://www.chemspider.com/ www.chemspider.com]
|download =
|webservice =
|sql =
|sparql =
|standalone = https://itunes.apple.com/us/app/chemspider/id458878661
|license = [[Creative Commons]] [[Attribution (copyright)|Attribution]] [[Share-alike]]<ref>{{cite web|url=http://www.chemspider.com/blog/chemspider-adopts-creative-commons-licenses.html|title=ChemSpider Blog » Blog Archive » ChemSpider Adopts Creative Commons Licenses|website=www.chemspider.com|access-date=2014-03-21|archive-url=https://web.archive.org/web/20150402215601/http://www.chemspider.com/blog/chemspider-adopts-creative-commons-licenses.html#|archive-date=2015-04-02|url-status=dead}}</ref>
|versioning =
|frequency =
|curation =
|bookmark =
|version =
}}

'''ChemSpider''' is a [[chemical database|database of chemicals]]. ChemSpider is owned by the [[Royal Society of Chemistry]].<ref>{{cite journal
|journal=Chemistry International
|author=Antony John Williams
|author-link=Antony John Williams
|title=ChemSpider and Its Expanding Web: Building a Structure-Centric Community for Chemists
|date=Jan–Feb 2008
|volume=30
|issue=1
|url=http://www.iupac.org/publications/ci/2008/3001/ic_chemspider.html
}}</ref><ref>{{Cite journal
| pmid = 18428094
| year = 2008
| last1 = Williams
| first1 = A. J.
| author-link = Antony John Williams
| title = Public chemical compound databases
| journal = Current Opinion in Drug Discovery & Development
| volume = 11
| issue = 3
| pages = 393–404
}}</ref><ref>{{Cite journal | doi = 10.1038/453139a| pmid = 18464701| title = Chemists spin a web of data| journal = Nature| volume = 453| issue = 7192| pages = 139| year = 2008| last1 = Brumfiel | first1 = G. | bibcode = 2008Natur.453..139B| doi-access = free}}</ref><ref>{{Cite book | doi = 10.1002/9781118026038.ch22| chapter = Chemspider: A Platform for Crowdsourced Collaboration to Curate Data Derived from Public Compound Databases| title = Collaborative Computational Technologies for Biomedical Research| pages = 363–386| year = 2011| last1 = Williams | first1 = A. J. | isbn = 9781118026038}}</ref><ref>{{Cite journal | last1 = Pence | first1 = H. E. | last2 = Williams | first2 = A. | doi = 10.1021/ed100697w | title = ChemSpider: An Online Chemical Information Resource | journal = Journal of Chemical Education | volume = 87 | issue = 11 | pages = 1123 | year = 2010 | bibcode = 2010JChEd..87.1123P }}</ref>

==Database==
The database contains information on more than 100 million [[molecule]]s from over 270 data sources including:<ref>{{cite web|url=https://www.chemspider.com/DataSources.aspx|website=[[Chemspider]]|title=Data Sources|access-date=May 16, 2019}}</ref>

* [[EPA]] DSSTox<ref name="ChemSpider- 23 August 2008 - The US EPA DSSTox Browser Connects to ChemSpider">{{cite web|url=http://www.chemspider.com/blog/the-us-epa-dsstox-browser-connects-to-chemspider.html|title=ChemSpider Blog » Blog Archive » The US EPA DSSTox Browser Connects to ChemSpider|date=August 23, 2008|publisher=ChemSpider|access-date=7 November 2017|archive-url=https://web.archive.org/web/20171107221204/http://www.chemspider.com/blog/the-us-epa-dsstox-browser-connects-to-chemspider.html|archive-date=7 November 2017|url-status=dead}}</ref>
* [[Food and Drug Administration (United States)|U.S. Food and Drug Administration]] (FDA)
* [[Human Metabolome Database]]
* [[Journal of Heterocyclic Chemistry]]
* [[KEGG]]
* KUMGM
* LeadScope
* [[LIPID MAPS|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 (journal)|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
* Thomson Pharma
* Total TOSLab Building-Blocks
* UM-BBD
* UPCMLD
* UsefulChem
* [[Web of Science]]
* xPharm

Each chemical is given a [[unique identifier]], which forms part of a corresponding URL. For example, [[acetone]] is 175, and thus has the URL http://www.chemspider.com/Chemical-Structure.175.html

==Crowdsourcing==
The ChemSpider database can be updated with user contributions including [[chemical structure]] deposition, spectra deposition and user curation. This is a [[crowdsourcing]] approach to develop an online chemistry database. Crowdsourced based curation of the data has produced a [[dictionary]] of chemical names associated with chemical structures that has been used in [[text-mining]] applications of the biomedical and chemical literature.<ref>{{Cite journal | doi = 10.1186/1758-2946-2-3| pmid = 20331846| title = Automatic vs. Manual curation of a multi-source chemical dictionary: The impact on text mining| journal = Journal of Cheminformatics| volume = 2| issue = 1| pages = 3| year = 2010| last1 = Hettne | first1 = K. M. | last2 = Williams | first2 = A. J. | last3 = Van Mulligen | first3 = E. M. | last4 = Kleinjans | first4 = J. | last5 = Tkachenko | first5 = V. | last6 = Kors | first6 = J. A. | pmc = 2848622}}</ref>

However, [[database rights]] are not waived and a [[data dump]] is not available; in fact, the FAQ even states that only limited downloads are allowed:<ref>{{cite web|url=http://www.chemspider.com/blog/who-would-like-to-have-the-entire-chemspider-database.html|title=ChemSpider Blog » Blog Archive » Who Would Like to Have the Entire ChemSpider Database?|website=www.chemspider.com|access-date=2014-04-18|archive-url=https://web.archive.org/web/20150924173617/http://www.chemspider.com/blog/who-would-like-to-have-the-entire-chemspider-database.html#|archive-date=2015-09-24|url-status=dead}}</ref> therefore the [[right to fork]] is not guaranteed and the project can't be considered [[Free content|free]]/[[Open data|open]].

==Searching==
A number of available search modules are provided:
* The ''standard search'' allows [[Information retrieval|querying]] for [[systematic name]]s, [[trade name]]s and synonyms and registry numbers
* The ''advanced search'' allows interactive searching by chemical structure, chemical substructure, using also molecular formula and [[molecular weight]] range, [[Chemical Abstracts Service|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)<ref>{{cite web|url=https://itunes.apple.com/us/app/chemspider/id458878661|title=ChemSpider on the App Store|website=App Store}}</ref> and for the [[Android operating system|Android (operating system)]].<ref>{{cite web|url=https://play.google.com/store/apps/details?id=com.mmi.android.chemspider|title=ChemSpider Mobile - Android Apps on Google Play|website=play.google.com}}</ref>

==Chemistry document mark-up==
The ChemSpider database has been used in combination with [[text mining]] as the basis of [[markup language|chemistry document markup]]. ChemMantis,<ref>Welcome ChemMantis to ChemZoo and a Call for Contributions from the Community,2008-10-23, A. Williams,[http://www.chemspider.com/blog/welcome-chemmantis-to-chemzoo-and-a-call-for-contributions-to-the-community.html blog post] {{Webarchive|url=https://web.archive.org/web/20150924173615/http://www.chemspider.com/blog/welcome-chemmantis-to-chemzoo-and-a-call-for-contributions-to-the-community.html# |date=2015-09-24 }}</ref> 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.

==History==
ChemSpider was acquired by the [[Royal Society of Chemistry]] (RSC) in May, 2009.<ref>{{cite news|url=http://www.rsc.org/AboutUs/News/PressReleases/2009/ChemSpider.asp|title=RSC acquires ChemSpider
|date=11 May 2009|publisher=Royal Society of Chemistry|access-date=2009-05-11}}</ref> 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.

==Services==
A number of services are made available online. These include the conversion of chemical names to [[chemical structure]]s, 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===
SyntheticPages is a free interactive database of [[synthetic chemistry]] procedures operated by the [[Royal Society of Chemistry]].<ref>{{cite web|title=ChemSpider SyntheticPages|url=http://cssp.chemspider.com/|publisher=Royal Society of Chemistry|access-date=26 June 2012}}</ref> 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<ref>{{cite web|title=ChemSpider and SyntheticPages support synthetic chemistry|url=http://www.rsc.org/Publishing/News/ChemSpider_SyntheticPages.asp|work=RSC Publishing|publisher=Royal Society of Chemistry|access-date=2012-06-26|date=2010-02-05 |archive-url=https://web.archive.org/web/20120726030459/http://www.rsc.org/Publishing/News/ChemSpider_SyntheticPages.asp |archive-date=26 July 2012}}</ref> with the Royal Society of Chemistry's chemical structure search engine ChemSpider and the formation of ChemSpider|SyntheticPages (CS|SP).

===Open PHACTS===
ChemSpider served as the chemical compound repository as part of the [[OpenPHACTS|Open PHACTS]] project, an [[Innovative Medicines Initiative]]. Open PHACTS developed to open standards, with an open access, [[semantic web]] approach to address bottlenecks in small molecule drug discovery - disparate information sources, lack of standards and information overload.<ref>{{Cite journal | last1 = Williams | first1 = A. J. | author-link1 = Antony John Williams| last2 = Harland | first2 = L. | last3 = Groth | first3 = P. | last4 = Pettifer | first4 = S. | author-link4 = Steve Pettifer| last5 = Chichester | first5 = C. | last6 = Willighagen | first6 = E. L. | last7 = Evelo | first7 = C. T. | last8 = Blomberg | first8 = N. | last9 = Ecker | first9 = G. | author-link9 = Gerhard Ecker| last10 = Goble | first10 = C. | author-link10 = Carole Goble| last11 = Mons | first11 = B. | author-link11 = Barend Mons| title = Open PHACTS: Semantic interoperability for drug discovery | doi = 10.1016/j.drudis.2012.05.016 | journal = [[Drug Discovery Today]]| volume = 17 | issue = 21–22 | pages = 1188–1198 | year = 2012 | pmid = 22683805 | doi-access = free }}</ref>

==See also==

{{Wikidata property|P661}}

* [[NIST]]
* [[PubChem]]
* [[DrugBank]]
* [[ChEBI]]
* [[ChEMBL]]
* [[List of software for molecular mechanics modeling|Software for molecular modeling]]

== References ==
{{Reflist|2}}

{{Royal Society of Chemistry}}
{{二次利用|date=2 August 2022}}
{{DEFAULTSORT:Chemspider}}
[[Category:Chemical databases]]
[[Category:Websites which use Wikipedia]]
[[Category:Internet properties established in 2007]]
[[Category:Royal Society of Chemistry]]
[[Category:Biological databases]]

ChemSpider - Revision history

Fire at 01:53, 14 November 2023