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 A molecule is a group of two or more atoms held together by attractive forces known as chemical bonds; depending on context, the term may or may not include ions which satisfy this criterion. In quantum physics, organic chemistry, and bioch ...

structure. Available calculations include elemental analysis, names and identifiers (

IUPAC name In chemical nomenclature, a preferred IUPAC name (PIN) is a unique name, assigned to a chemical substance and preferred among the possible names generated by IUPAC nomenclature. The "preferred IUPAC nomenclature" provides a set of rules for cho ...

SMILES The simplified molecular-input line-entry system (SMILES) is a specification in the form of a line notation for describing the structure of chemical species using short ASCII strings. SMILES strings can be imported by most molecule editors for ...

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, logP/logD, and

solubility In chemistry, solubility is the ability of a substance, the solute, to form a solution with another substance, the solvent. Insolubility is the opposite property, the inability of the solute to form such a solution. The extent of the solubil ...

. Chemical Search :Structure-based and text-based search against the Chemicalize

database In computing, a database is an organized collection of data stored and accessed electronically. Small databases can be stored on a file system, while large databases are hosted on computer clusters or cloud storage. The design of databases sp ...

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

name * pKa * logP and logD *

Solubility In chemistry, solubility is the ability of a substance, the solute, to form a solution with another substance, the solvent. Insolubility is the opposite property, the inability of the solute to form such a solution. The extent of the solubil ...

NMR spectroscopy Nuclear magnetic resonance spectroscopy, most commonly known as NMR spectroscopy or magnetic resonance spectroscopy (MRS), is a spectroscopic technique to observe local magnetic fields around atomic nuclei. The sample is placed in a magnetic fiel ...

Isoelectric point The isoelectric point (pI, pH(I), IEP), is the pH at which a molecule carries no net electrical charge or is electrically neutral in the statistical mean. The standard nomenclature to represent the isoelectric point is pH(I). However, pI is also u ...

Charge Charge or charged may refer to: Arts, entertainment, and media Films * '' Charge, Zero Emissions/Maximum Speed'', a 2011 documentary Music * ''Charge'' (David Ford album) * ''Charge'' (Machel Montano album) * ''Charge!!'', an album by The Aqu ...

Polarizability Polarizability usually refers to the tendency of matter, when subjected to an electric field, to acquire an electric dipole moment in proportion to that applied field. It is a property of all matter, considering that matter is made up of elementar ...

*Topology Analysis *Geometry data *

Polar Surface Area The polar surface area (PSA) or topological polar surface area (TPSA) of a molecule is defined as the surface sum over all polar atoms or molecules, primarily oxygen and nitrogen, also including their attached hydrogen atoms. PSA is a commonly us ...

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 *Structural Framework *

Lipinski's Rule of Five Lipinski's rule of five, also known as Pfizer's rule of five or simply the rule of five (RO5), is a rule of thumb to evaluate druglikeness or determine if a chemical compound with a certain pharmacological or biological activity has chemical pro ...

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