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. | 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. | ||
== | == Freeware == | ||
* [http://jmol.sourceforge.net JMol] | |||
* [http://cdk.sourceforge.net CDK] | |||
* [http://openbabel.sourceforge.net OpenBabel] | |||
== | == Freely Available Databases == | ||
* | * ZINC | ||
* | * PubChem | ||
* | * KEGG | ||
== Free to Academics engaged in non-commercial projects == | |||
* [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 | |||
| Line 16: | Line 66: | ||
* P20 ECCR | * P20 ECCR | ||
* NIH Roadmap | * NIH Roadmap | ||
Revision as of 18:29, 21 September 2006
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.
Freeware
Freely Available Databases
- ZINC
- PubChem
- KEGG
Free to Academics engaged in non-commercial projects
Feeware
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