CHEMSPIDER is a database of chemicals .
ChemSpider is owned by the
Royal Society of Chemistry .
* 1 Database
* 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 63 million molecules
from over 280 data sources including:
* EPA DSSTox
* U.S. Food and Drug Administration (FDA)
Human Metabolome Database
Human Metabolome Database
Journal of Heterocyclic Chemistry
Nature Chemical Biology
National Institutes of Health (NIH)
* NINDS Approved Drug Screening Program
NIST Chemistry WebBook
* Prous Science Drugs of the Future
* 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
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
ChemSpider has expanded the generic support of a chemistry
database to include support of the 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
InChI strings as well as the prediction of many
physicochemical parameters and integration to a web service allowing
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
Inorganic Syntheses . The SyntheticPages site was
originally set up by Professors Kevin Booker-Milburn (University of
Bristol ), Stephen Caddick (
University College London
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
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
Wikidata has the property: CHEMSPIDER ID (P661) (see uses)
* Software for molecular modeling
* ^ 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.
* ^ 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. doi :10.2174/138920008784746346 . PMC
2426921 . PMID 18537573 .
* ^ Brumfiel, G. (2008). "Chemists spin a web of data". Nature. 453
Bibcode :2008Natur.453..139B. doi :10.1038/453139a . PMID
* ^ 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. doi :10.1002/9781118026038.ch22 . ISBN 9781118026038
* ^ Pence, H. E.; Williams, A. (2010). "ChemSpider: An Online
Chemical Information Resource". Journal of Chemical Education. 87
Bibcode :2010JChEd..87.1123P. 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.
Bibcode :2012JASMS..23..179L. doi
:10.1007/s13361-011-0265-y . PMID 22069037 .
* ^ "EPA DSSTox".
PubChem . Retrieved 7 November 2017.
* ^ "
ChemSpider Blog » Blog Archive » The US EPA DSSTox Browser
Connects to ChemSpider". ChemSpider. August 23, 2008. Retrieved 7
* ^ 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
ChemSpider Database?". www.chemspider.com.
* ^ "
ChemSpider on the App Store". App Store.
* ^ "
ChemSpider Mobile - Android Apps on Google Play".
* ^ 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. 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
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