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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.

Chemicalize
Logo of Chemicalize
Welcome page of Chemicalize
Welcome page of Chemicalize
Type of site
Chemical property predictions, Structure-based database search
OwnerChemAxon
Websitechemicalize.com
LaunchedJanuary 11, 2009; 10 years ago (2009-01-11)
Current statusOnline

Contents

Modules of ChemicalizeEdit

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 historyEdit

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.

May 2018 Chemicalize Professional released

Embeddable web components and hosted cheminformatics services, for web developers and integrators, based on Chemicalize cloud infrastructure.

List of the predicted structure-based propertiesEdit

 
The chemical properties and calculations shown through the example of the Vinpocetine.

See alsoEdit

ReferencesEdit

  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. PMID 23618056.
  5. ^ Williams, Antony (2010). "ChemSpider Integrates Chemicalize". ChemSpider Blog.
  6. ^ Figyelmesi, Árpád (2016). The New Chemicalize (PDF). ChemAxon UGM. Budapest.

External linksEdit