Chemical informatics: Difference between revisions

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Chemical Informatics is the art and science of manipulating chemical structure, particularly in a biological context. Many but not all of us are mainly looking for new ligands for biological targets.
#REDIRECT [[Category:Cheminformatics]]
 
== Freeware ==
Most completely free software for chemical informatics is part of the [http://www.blueobelisk.com Blue Obelisk Movement]. We note some of these, as well as other packages, below:
* [http://jmol.sourceforge.net JMol] - so good, Nature picked it.
* [http://cdk.sourceforge.net CDK] - many of these packages, such as Bioclipse, make use of CDK.
* [http://openbabel.sourceforge.net OpenBabel] - format conversion
* [http://www.bioclipse.net Bioclipse] - a visual platform for chemical and bio-informatics.
 
 
== Freely Available Databases ==
* [[ZINC Database]]
* [[PubChem]]
* [[KEGG]]
 
 
== Free information ==
* [http://ccl.net/cca/documents/MMCC_Results/ MMCC Results Newsletter]
* [http://en.wikipedia.org/wiki/Computational_chemistry Chemical Informatics @ Wikipedia]]
* [http://ccl.net Computational Chemistry List]
 
== Free to Academics engaged in non-commercial projects, etc. ==
* [http://www.chemaxon.com ChemAxon JChem Marvin]
* [http://www.eyesopen.com OpenEye]
* [http://www.xemistry.com Cactvs]
* [http://www.cgl.ucsf.edu Chimera]
* [http://pymol.sourceforge.net PyMol]
*
 
== Feeware ==
* [http://www.molecularnetworks.com Molecular Networks]
* [http://www.molinspiration.com Molinspiration]
* [http://www.schrodinger.com Schrodinger]
* [http://www.pipelinepilot.com Pipeline Pilot]
* [http://www.biosolveit.com BioSolveIT]
* [http://www.daylight.com Daylight]
 
 
== Database Vendors ==
* MDL
* Beilstein
*
 
 
== Applications ==
 
* Docking: virtual screening
- DOCK
- FRED
- ICM
- Glide
* Docking: accurate geometries
- GOLD
- FlexX
 
* De Novo Design
- One
 
* Database Management Systems
- Daylight
- MDL
-
 
* Desktop modeling
- PyMol
- Chimera
* Comprehensive Packages
* ADME(T)
* QSAR
* Bioisosteres
* hit-to-lead
 
 
== US Government Grants ==
* P20 ECCR
* NIH Roadmap
 
 
== Journals ==
* [http://pubs3.acs.org/acs/journals/toc.page?incoden=jcisd8 JCIM]
* [http://springerlink.metapress.com/content/1573-4951/ JCAMD]
* [http://pubs3.acs.org/acs/journals/toc.page?incoden=jmcmar J Med Chem]
* [http://pubs3.acs.org/acs/journals/toc.page?incoden=jacsat JACS]
* [http://www.pnas.org/ PNAS]
* [http://www.chemistrycentral.com/ CCJ Chemistry Central Journal]
* [http://www.biomedcentral.com/ BioMed Central]
* [http://www.biomedcentral.com/browse/bysubject/  Curr. Op. Drug Discov. Devel.]
* [http://www.elsevier.com/locate/issn/13675931 Curr. Op. Chem. Biol.]
*

Latest revision as of 23:35, 24 February 2014

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