chemicalize.org is a free chemical structure miner and web search engine

Web search engine

A web search engine is designed to search for information on the World Wide Web and FTP servers. The search results are generally presented in a list of results often referred to as SERPS, or "search engine results pages". The information may consist of web pages, images, information and other...

 developed and owned by ChemAxon

Chemaxon

ChemAxon is a software company specializing in application programming interfaces and end user applications for cheminformatics and life science research...

. The main purpose of chemicalize.org is to identify chemical names (SMILES, traditional and IUPAC names) on websites and convert them to chemical structure

Chemical structure

A chemical structure includes molecular geometry, electronic structure and crystal structure of molecules. Molecular geometry refers to the spatial arrangement of atoms in a molecule and the chemical bonds that hold the atoms together. Molecular geometry can range from the very simple, such as...

s. chemicalize.org provides other services such as structure based predictions, chemical search, and a “chemicalized” web search.

Short history of the tool's development

2009 Chemicalize a webpage

creates a modified version of the current webpage, where chemical names in the page are extended with a structure image (denoted with dotted underline).

May 2010 Calculate properties

provides a web interface for structure based predictions of several physical

Physical property

A physical property is any property that is measurable whose value describes a physical system's state. The changes in the physical properties of a system can be used to describe its transformations ....

 and chemical properties

Chemical property

A chemical property is any of a material's properties that becomes evident during a chemical reaction; that is, any quality that can be established only by changing a substance's chemical identity...

 calculated by Marvin. (See the list of predicted structure based properties below.)

November 2010 Chemical search

in this service, the structure is a subject of substructure and/or similarity search, and each result shows all the websites where that structure was found.

March 2011 Web search

Google Search

Google search

Google or Google Web Search is a web search engine owned by Google Inc. Google Search is the most-used search engine on the World Wide Web, receiving several hundred million queries each day through its various services....

 query is generated with the chemical names on the input to find all relevant pages on the internet. The familiar Google Search result page is extended with the 2D image of all structures found on the resulting pages. Queries may contain multiple chemical names as well as non-chemical text.

a chemical Table of Contents of structures found in the document is displayed at the top of the chemicalized Web pages.

List of the predicted structure based properties

• IUPAC name
• pKa
  Acid dissociation constant
  An acid dissociation constant, Ka, is a quantitative measure of the strength of an acid in solution. It is the equilibrium constant for a chemical reaction known as dissociation in the context of acid-base reactions...
  
  , logP and logD
  Partition coefficient
  In chemistry and the pharmaceutical sciences, a partition- or distribution coefficient is the ratio of concentrations of a compound in the two phases of a mixture of two immiscible solvents at equilibrium. The terms "gas/liquid partition coefficient" and "air/water partition coefficient" are...
  
  
• Isoelectric point
  Isoelectric point
  The isoelectric point , sometimes abbreviated to IEP, is the pH at which a particular molecule or surface carries no net electrical charge....
  
  
• Charge
  Partial charge
  A partial charge is a charge with an absolute value of less than one elementary charge unit .-Partial atomic charges:...
  
  
• Polarizability
  Polarizability
  Polarizability is the measure of the change in a molecule's electron distribution in response to an applied electric field, which can also be induced by electric interactions with solvents or ionic reagents. It is a property of matter...
  
  
• Orbital Electronegativity
  Electronegativity
  Electronegativity, symbol χ , is a chemical property that describes the tendency of an atom or a functional group to attract electrons towards itself. An atom's electronegativity is affected by both its atomic number and the distance that its valence electrons reside from the charged nucleus...
  
  
• Tautomerization
• Stereoisomer generation
• Topology Analysis
• Geometry data
• Polar Surface Area
  Polar surface area
  The polar surface area of a molecule is defined as the surface sum over all polar atoms, primarily oxygen and nitrogen, also including their attached hydrogens....
  
  
• Molecular Surface Area in 3D

• Hydrogen bond
  Hydrogen bond
  A hydrogen bond is the attractive interaction of a hydrogen atom with an electronegative atom, such as nitrogen, oxygen or fluorine, that comes from another molecule or chemical group. The hydrogen must be covalently bonded to another electronegative atom to create the bond...
  
   Donor-Acceptor
• Huckel Analysis
• Refractivity
• Structural Framework
• Resonance
• Lipinski's Rule of Five
  Lipinski's Rule of Five
  Lipinski's Rule of Five is a rule of thumb to evaluate druglikeness or determine if a chemical compound with a certain pharmacological or biological activity has properties that would make it a likely orally active drug in humans. The rule was formulated by Christopher A...
  
  

External links

• Changelog of chemicalize.org
• ChemSpider integrated chemicalize.org technology
• 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
• chemicalize.org among Safety References of The good scents company
• Article on Fierce BioTech
• Drug Discovery Opinion article