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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
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 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
The chemical properties and calculations shown through the example of the Vinpocetine.
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
ChemAxon
ChemSpider
References
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
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]
vte
Computational chemistry software
Cheminformatics
Free software
Avalon Cheminformatics Toolkit Bioclipse Blue Obelisk Chemistry Development Kit ECCE JOELib OELib Open Babel RDKit
Proprietary
Canvas Chemicalize Discovery Studio
Chemical kinetics
Free software
APBS Cantera KPP
Proprietary
Autochem Chemical WorkBench CHEMKIN COSILAB DelPhi Khimera
Molecular modelling
and
visualization
List of molecular graphics systems
Free software
Ascalaph Designer Avogadro BALL Biskit Gabedit Ghemical Jmol Molekel PyMOL QuteMol RasMol
Proprietary
Abalone ACD/ChemSketch Atomistix ToolKit ChemDraw ChemWindow EzMol Gaussian Maestro MarvinSketch MarvinView MODELLER Molecular Operating Environment SAMSON Spartan UCSF Chimera VMD
Molecular docking
List of protein-ligand docking software
Free software
AutoDock AutoDock Vina FlexAID rDock
Proprietary
Glide LeDock Molecular Operating Environment
Molecular dynamics
Free software
CP2K GROMACS LAMMPS OpenMM PLUMED
Proprietary
Abalone AMBER CHARMM CPMD Desmond GROMOS NAMD
Quantum chemistry
List of quantum chemistry and solid-state physics software
Free software
ABINIT ACES (CFOUR) AIMAll BigDFT COLUMBUS CONQUEST CP2K Dalton DIRAC DP code FLEUR FreeON MADNESS MPQC NWChem Octopus OpenMolcas PARSEC PSI PyQuante PySCF Quantum ESPRESSO (PWscf) RMG SIESTA VB2000 YAMBO code
Proprietary
ADF AMPAC DMol3 CADPAC CASINO CASTEP CPMD CRUNCH CRYSTAL Firefly GAMESS (UK) GAMESS (US) Gaussian Jaguar MOLCAS MOLPRO MOPAC ONETEP OpenAtom ORCA PLATO PQS Q-Chem Quantemol Scigress Spartan TeraChem TURBOMOLE VASP WIEN2k XMVB
Skeletal structure drawing
Free software
JChemPaint Molsketch XDrawChem
Proprietary
ACD/ChemSketch BIOVIA Draw ChemDoodle ChemDraw ChemWindow JME Molecule Editor MarvinSketch
Others
Aqion Eulim EXC code GenX GSim Mercury CrystalExplorer ICM (ICM-Browser) Materials Studio Molden OpenChrom SASHIMI
Hellenica World - Scientific Library
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