Chemicalize: Difference between revisions

	Welcome page of Chemicalize Welcome page of Chemicalize
Developer(s)	ChemAxon
Initial release	January 11, 2009
Written in	Java, JavaScript
Platform	independent
Available in	English
Type	Science software, Search engine software
Website	chemicalize.com

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Revision as of 10:56, 28 August 2017

Chemicalize is an online platform for chemical calculations, search, and text processing.^[1] It is developed and owned by ChemAxon and offers various cheminformatics tools in freemium model: chemical property predictions, structure-based and text-based search, chemical text processing, and checking compounds with respect to national regulations of different countries.

Modules of Chemicalize

Calculations

Chemical property predictions for any molecule structure. Available calculations include elemental analysis, names and identifiers (IUPAC name, SMILES, InChI), pKa, logP/logD, and solubility.^[2]

Chemical Search

Structure-based and text-based search against the Chemicalize database to find web page sources and associated structures of the results.^[3]

Web Page Annotation

Displaying web pages with chemical structures highlighted on them.^[4] Recognized formats are IUPAC names, common names, InChI, and SMILES identifiers. A chemical table of contents is organized at the left part of the page with the images of all recognized chemical structures.

Compliance Checker

Checking compounds with respect to national regulations of several countries on narcotics, psychotropic drugs, explosives, hazardous materials, and toxic agents.

Short history

January 2009 Original service launched

The service was launched with the brand name chemicalize.org. The main purpose was to identify chemical names on websites, but other services were also provided, such as property predictions and chemical search.

August 2010 ChemSpider integration

Predicted chemical properties provided by Chemicalize were integrated to ChemSpider.^[5] ChemSpider record pages contain links to access predicted properties on Chemicalize for the considered structure.

September 2016 Renewed version

The platform was renewed using a new brand name Chemicalize.^[6] The new version offers enriched functionality in freemium model.

List of the predicted structure-based properties

IUPAC name
InChI name
pKa
logP and logD
Solubility
NMR
Isoelectric point
Charge
Polarizability
Topology Analysis
Geometry data
Polar Surface Area
Hydrogen bond Donor-Acceptor
Refractivity
Structural Framework
Lipinski's Rule of Five

References

^ Swain, Matthew (2012). "chemicalize.org". J. Chem. Inf. Model. 52 (2): 613–615. doi:10.1021/ci300046g.
^ "Chapter 35. Web Alert: Using the Internet for Medicinal Chemistry". The Practice of Medicinal Chemistry. Elsevier. 2015. p. 833. ISBN 9780124172135.
^ "Software and Online Resources: Perspectives and Potential Applications". Foodinformatics: Applications of Chemical Information to Food Chemistry. Springer. 2014. p. 243. ISBN 9783319102269.
^ Southan, Christopher; Stracz, Andras (2013). "Extracting and connecting chemical structures from text sources using chemicalize.org". Journal of Cheminformatics. 5 (20). doi:10.1186/1758-2946-5-20.{{cite journal}}: CS1 maint: unflagged free DOI (link)
^ Williams, Antony (2010). "ChemSpider Integrates Chemicalize". ChemSpider Blog.
^ Figyelmesi, Árpád (2016). The New Chemicalize (PDF). ChemAxon UGM. Budapest.

External links

[1] Swain, Matthew (2012). "chemicalize.org". J. Chem. Inf. Model. 52 (2): 613–615. doi:10.1021/ci300046g.

[2] "Chapter 35. Web Alert: Using the Internet for Medicinal Chemistry". The Practice of Medicinal Chemistry. Elsevier. 2015. p. 833. ISBN 9780124172135.

[3] "Software and Online Resources: Perspectives and Potential Applications". Foodinformatics: Applications of Chemical Information to Food Chemistry. Springer. 2014. p. 243. ISBN 9783319102269.

[4] Southan, Christopher; Stracz, Andras (2013). "Extracting and connecting chemical structures from text sources using chemicalize.org". Journal of Cheminformatics. 5 (20). doi:10.1186/1758-2946-5-20.{{cite journal}}: CS1 maint: unflagged free DOI (link)

[5] Williams, Antony (2010). "ChemSpider Integrates Chemicalize". ChemSpider Blog.

[6] Figyelmesi, Árpád (2016). The New Chemicalize (PDF). ChemAxon UGM. Budapest.

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@@ Line 38: / Line 38: @@
 '''Chemical Search'''
 :Structure-based and text-based search against the Chemicalize [[Chemical database|database]] to find web page sources and associated structures of the results.<ref>
-{{cite book |author=<!--Staff writer(s); no by-line.--> |title=Foodinformatics: Applications of Chemical Information to Food Chemistry |chapter=Software and Online Resources: Perspectives and Potential Applications |url=http://www.springer.com/gp/book/9783319102252 |publisher=Springer |page=243 |date=2014 |isbn=9783319102269}}</ref>
+{{cite book |author=<!--Staff writer(s); no by-line.--> |title=Foodinformatics: Applications of Chemical Information to Food Chemistry |chapter=Software and Online Resources: Perspectives and Potential Applications |url=https://www.springer.com/gp/book/9783319102252 |publisher=Springer |page=243 |date=2014 |isbn=9783319102269}}</ref>
 '''Web Page Annotation'''