Chemicalize
 | |
 Welcome page of Chemicalize | |
Type of site | Chemical property predictions, Structure-based database search |
|---|---|
| Owner | ChemAxon |
| URL | chemicalize |
| Launched | January 11, 2009 |
| Current status | Online |
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
[edit]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
[edit]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.[4] 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.[5] 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 properties
[edit]
- IUPAC name
- InChI name
- pKa
- logP and logD
- Solubility
- NMR spectroscopy
- Isoelectric point
- Charge
- Polarizability
- Topology Analysis
- Geometry data
- Polar Surface Area
- Hydrogen bond Donor-Acceptor
- Refractivity
- Structural Framework
- Lipinski's Rule of Five
See also
[edit]References
[edit]- ^ 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.
- ^ Williams, Antony (2010). "ChemSpider Integrates Chemicalize". ChemSpider Blog. Archived from the original on 2011-07-12. Retrieved 2011-05-25.
- ^ Figyelmesi, Árpád (2016). The New Chemicalize (PDF). ChemAxon UGM. Budapest.
External links
[edit]- Chemicalize
- CCblog about the chemicalize.org's beta release
- The bbgm blog's article about the chemicalize.org by Deepak Singh
- ChemAxon extends chemicalize.org, article in Drug Discovery World
- Article on SYS-CON media
- Article on Fierce BioTech
- Drug Discovery Opinion article
- Useful Free Tools for HPLC Method Development
- Why is pH adjustment important for sample prep methods?[permanent dead link]