Chemicalize is an online platform for chemical calculations, search, and text processing. It is developed and owned by ChemAxon and offers various

cheminformatics Cheminformatics (also known as chemoinformatics) refers to use of physical chemistry theory with computer and information science techniques—so called "''in silico''" techniques—in application to a range of descriptive and prescriptive problem ...

tools in

freemium Freemium, a portmanteau of the words "free" and "premium," is a pricing strategy by which a basic product or service is provided free of charge, but money (a premium) is charged for additional features, services, or virtual (online) or physical (o ...

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 The International Chemical Identifier (InChI or ) is a textual identifier for chemical substances, designed to provide a standard way to encode molecular information and to facilitate the search for such information in databases and on the we ...

pKa PKA may refer to: * Professionally known as: ** Pen name ** Stage persona * p''K''a, the symbol for the acid dissociation constant at logarithmic scale * Protein kinase A, a class of cAMP-dependent enzymes * Pi Kappa Alpha, the North-American so ...

, logP/logD, and solubility. Chemical Search :Structure-based and text-based search against the Chemicalize database to find web page sources and associated structures of the results. 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 ChemSpider is a database of chemicals. ChemSpider is owned by the Royal Society of Chemistry. Database The database contains information on more than 100 million molecules from over 270 data sources including: * EPA DSSTox * U.S. Food and Dr ...

. 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. 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

* IUPAC name *

name *

* logP and logD * Solubility * NMR spectroscopy * Isoelectric point * Charge * Polarizability *Topology Analysis *Geometry data * Polar Surface Area *

Hydrogen bond In chemistry, a hydrogen bond (or H-bond) is a primarily electrostatic force of attraction between a hydrogen (H) atom which is covalently bound to a more electronegative "donor" atom or group (Dn), and another electronegative atom bearing a ...

Donor-Acceptor *

Refractivity In optics, the refractive index (or refraction index) of an optical medium is a dimensionless number that gives the indication of the light bending ability of that medium. The refractive index determines how much the path of light is bent, or ...

*Structural Framework * Lipinski's Rule of Five

References

External links

ChemicalizeCCblog about the chemicalize.org's beta releaseThe bbgm blog's article about the chemicalize.org ''by Deepak Singh''
* ttps://web.archive.org/web/20111002150443/http://search.sys-con.com/node/1506273 Article on SYS-CON mediabr>Article on Fierce BioTechDrug Discovery Opinion articleUseful Free Tools for HPLC Method DevelopmentWhy is pH adjustment important for sample prep methods?
{{Chemistry software Chemical databases Computational chemistry software

Modules of Chemicalize

Short history

List of the predicted structure-based properties

See also

References

External links