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Wikipedia

ChemSpider

May 19, 2023

For the use of ChemSpider on Wikipedia, see Wikipedia:ChemSpider.

ChemSpider is a database of chemicals. ChemSpider is owned by the Royal Society of Chemistry.[3][4][5][6][7]

ChemSpider
Content
DescriptionA chemical structure database providing fast access to over 100 million structures, properties and associated information.
Contact
Research centerCambridge, United Kingdom
Laboratory
Access
Websitewww.chemspider.com
Tools
Standalonehttps://itunes.apple.com/us/app/chemspider/id458878661
Miscellaneous
LicenseCreative Commons Attribution Share-alike[2]

Database

The database contains information on more than 100 million molecules from over 270 data sources including:[8]

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.[10]

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:[11] therefore the right to fork is not guaranteed and the project can't be considered free/open.

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.
  • Structure searching on mobile devices can be done using free apps for iOS (iPhone/iPod/iPad)[12] and for the Android (operating system).[13]

Chemistry document mark-up

The ChemSpider database has been used in combination with text mining as the basis of chemistry document markup. ChemMantis,[14] 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.[15] 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 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

SyntheticPages is a free interactive database of synthetic chemistry procedures operated by the Royal Society of Chemistry.[16] 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[17] 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 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.[18]

See also

 
Wikidata has the property:
  •   ChemSpider ID (P661) (see uses)

References

  1. ^ Van Noorden, R. (2012). "Chemistry's web of data expands". Nature. 483 (7391): 524. Bibcode:2012Natur.483..524V. doi:10.1038/483524a. PMID 22460877.
  2. ^ . www.chemspider.com. Archived from the original on 2015-04-02. Retrieved 2014-03-21.
  3. ^ Antony John Williams (Jan–Feb 2008). "ChemSpider and Its Expanding Web: Building a Structure-Centric Community for Chemists". Chemistry International. 30 (1).
  4. ^ Williams, A. J. (2008). "Public chemical compound databases". Current Opinion in Drug Discovery & Development. 11 (3): 393–404. PMID 18428094.
  5. ^ Brumfiel, G. (2008). "Chemists spin a web of data". Nature. 453 (7192): 139. Bibcode:2008Natur.453..139B. doi:10.1038/453139a. PMID 18464701.
  6. ^ Williams, A. J. (2011). "Chemspider: A Platform for Crowdsourced Collaboration to Curate Data Derived from Public Compound Databases". Collaborative Computational Technologies for Biomedical Research. pp. 363–386. doi:10.1002/9781118026038.ch22. ISBN 9781118026038.
  7. ^ Pence, H. E.; Williams, A. (2010). "ChemSpider: An Online Chemical Information Resource". Journal of Chemical Education. 87 (11): 1123. Bibcode:2010JChEd..87.1123P. doi:10.1021/ed100697w.
  8. ^ "Data Sources". Chemspider. Retrieved May 16, 2019.
  9. ^ . ChemSpider. August 23, 2008. Archived from the original on 7 November 2017. Retrieved 7 November 2017.
  10. ^ 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. doi:10.1186/1758-2946-2-3. PMC 2848622. PMID 20331846.
  11. ^ . www.chemspider.com. Archived from the original on 2015-09-24. Retrieved 2014-04-18.
  12. ^ "ChemSpider on the App Store". App Store.
  13. ^ "ChemSpider Mobile - Android Apps on Google Play". play.google.com.
  14. ^ Welcome ChemMantis to ChemZoo and a Call for Contributions from the Community,2008-10-23, A. Williams,blog post 2015-09-24 at the Wayback Machine
  15. ^ "RSC acquires ChemSpider". Royal Society of Chemistry. 11 May 2009. Retrieved 2009-05-11.
  16. ^ "ChemSpider SyntheticPages". Royal Society of Chemistry. Retrieved 26 June 2012.
  17. ^ . RSC Publishing. Royal Society of Chemistry. 2010-02-05. Archived from the original on 26 July 2012. Retrieved 2012-06-26.
  18. ^ 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. doi:10.1016/j.drudis.2012.05.016. PMID 22683805.

May 19, 2023
chemspider, wikipedia, wikipedia, database, chemicals, owned, royal, society, chemistry, contentdescriptiona, chemical, structure, database, providing, fast, access, over, million, structures, properties, associated, information, contactresearch, centercambrid. For the use of ChemSpider on Wikipedia see Wikipedia ChemSpider ChemSpider is a database of chemicals ChemSpider is owned by the Royal Society of Chemistry 3 4 5 6 7 ChemSpiderContentDescriptionA chemical structure database providing fast access to over 100 million structures properties and associated information ContactResearch centerCambridge United KingdomLaboratoryRoyal Society of Chemistry 1 AccessWebsitewww chemspider comToolsStandalonehttps itunes apple com us app chemspider id458878661MiscellaneousLicenseCreative Commons Attribution Share alike 2 Contents 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 ReferencesDatabase EditThe database contains information on more than 100 million molecules from over 270 data sources including 8 EPA DSSTox 9 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 amp 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 xPharmEach 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 htmlCrowdsourcing EditThe 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 10 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 11 therefore the right to fork is not guaranteed and the project can t be considered free open Searching EditA 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 12 and for the Android operating system 13 Chemistry document mark up EditThe ChemSpider database has been used in combination with text mining as the basis of chemistry document markup ChemMantis 14 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 EditChemSpider was acquired by the Royal Society of Chemistry RSC in May 2009 15 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 EditA 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 Edit SyntheticPages is a free interactive database of synthetic chemistry procedures operated by the Royal Society of Chemistry 16 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 17 with the Royal Society of Chemistry s chemical structure search engine ChemSpider and the formation of ChemSpider SyntheticPages CS SP Open PHACTS Edit ChemSpider served as the chemical compound repository as part of the 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 18 See also Edit Wikidata has the property ChemSpider ID P661 see uses NIST PubChem DrugBank ChEBI ChEMBL Software for molecular modelingReferences Edit Van Noorden R 2012 Chemistry s web of data expands Nature 483 7391 524 Bibcode 2012Natur 483 524V doi 10 1038 483524a PMID 22460877 ChemSpider Blog Blog Archive ChemSpider Adopts Creative Commons Licenses www chemspider com Archived from the original on 2015 04 02 Retrieved 2014 03 21 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 amp Development 11 3 393 404 PMID 18428094 Brumfiel G 2008 Chemists spin a web of data Nature 453 7192 139 Bibcode 2008Natur 453 139B doi 10 1038 453139a PMID 18464701 Williams A J 2011 Chemspider A Platform for Crowdsourced Collaboration to Curate Data Derived from Public Compound Databases Collaborative Computational Technologies for Biomedical Research pp 363 386 doi 10 1002 9781118026038 ch22 ISBN 9781118026038 Pence H E Williams A 2010 ChemSpider An Online Chemical Information Resource Journal of Chemical Education 87 11 1123 Bibcode 2010JChEd 87 1123P doi 10 1021 ed100697w Data Sources Chemspider Retrieved May 16 2019 ChemSpider Blog Blog Archive The US EPA DSSTox Browser Connects to ChemSpider ChemSpider August 23 2008 Archived from the original on 7 November 2017 Retrieved 7 November 2017 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 doi 10 1186 1758 2946 2 3 PMC 2848622 PMID 20331846 ChemSpider Blog Blog Archive Who Would Like to Have the Entire ChemSpider Database www chemspider com Archived from the original on 2015 09 24 Retrieved 2014 04 18 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 Archived 2015 09 24 at the Wayback Machine RSC acquires ChemSpider Royal Society of Chemistry 11 May 2009 Retrieved 2009 05 11 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 doi 10 1016 j drudis 2012 05 016 PMID 22683805 Retrieved from https en wikipedia org w index php title ChemSpider amp oldid 1145866559, wikipedia, wiki, book, books, library,

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