Chemicalize

Last updated
Chemicalize
Chemicalize logo.svg
Welcome page of Chemicalize Welcome page of Chemicalize.png
Welcome page of Chemicalize
Welcome page of Chemicalize
Type of site
Chemical property predictions, Structure-based database search
Owner ChemAxon
URL chemicalize.com
LaunchedJanuary 11, 2009;16 years ago (2009-01-11)
Current statusOnline

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.

Contents

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]

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 2009Original 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 2010ChemSpider integration

Predicted chemical properties provided by Chemicalize were integrated to ChemSpider. [4] ChemSpider record pages contain links to access predicted properties on Chemicalize for the considered structure.

September 2016Renewed version

The platform was renewed using a new brand name Chemicalize. [5] The new version offers enriched functionality in freemium model.

May 2018Chemicalize 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 properties

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

See also

References

  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. ↑ Williams, Antony (2010). "ChemSpider Integrates Chemicalize". ChemSpider Blog. Archived from the original on 2011-07-12. Retrieved 2011-05-25.
  5. ↑ Figyelmesi, Árpád (2016). The New Chemicalize (PDF). ChemAxon UGM. Budapest.
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