Chemical informatics: Difference between revisions
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== Freeware == | == Freeware == | ||
* [http://jmol.sourceforge.net JMol] | 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://cdk.sourceforge.net CDK] | * [http://jmol.sourceforge.net JMol] - so good, Nature picked it. | ||
* [http://openbabel.sourceforge.net OpenBabel] | * [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 == | == Freely Available Databases == | ||
* ZINC | * [[ZINC Database]] | ||
* PubChem | * [[PubChem]] | ||
* KEGG | * [[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 == | == Free to Academics engaged in non-commercial projects, etc. == | ||
* [http://www.chemaxon.com ChemAxon JChem Marvin] | * [http://www.chemaxon.com ChemAxon JChem Marvin] | ||
* [http://www.eyesopen.com OpenEye] | * [http://www.eyesopen.com OpenEye] | ||
Revision as of 18:45, 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
Most completely free software for chemical informatics is part of the Blue Obelisk Movement. We note some of these, as well as other packages, below:
- JMol - so good, Nature picked it.
- CDK - many of these packages, such as Bioclipse, make use of CDK.
- OpenBabel - format conversion
- Bioclipse - a visual platform for chemical and bio-informatics.
Freely Available Databases
Free information
Free to Academics engaged in non-commercial projects, etc.
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