Chemical informatics: Difference between revisions
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* [http://pymol.sourceforge.net PyMol] | * [http://pymol.sourceforge.net PyMol] | ||
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== Useful Sites == | |||
* [http://bioinfo-pharma.u-strasbg.fr/template/jd/index.php Rognan/Strasbourg] | |||
* Jain | |||
== Feeware == | == Feeware == | ||
Revision as of 01:10, 28 November 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
- KEGG
- ChemDB @ UCI - public database of small molecules and related chemical informatics resources
- SuperDrug - a conformational drug database
- SuperNatural - searchable database of available natural compounds
- SuperLigands - a PDB ligand database
- BioMeta - a database of metabolites derived from KEGG
Free information
- MMCC Results Newsletter
- Chemical Informatics @ Wikipedia]
- Computational Chemistry List
- Linux for Chemistry
- Caco-2 permeability
- Blood-brain-barrier penetration set
Free to Academics engaged in non-commercial projects, etc.
Useful Sites
- Rognan/Strasbourg
- Jain
Feeware
Database Vendors
- MDL
- Beilstein
Applications
Docking Programs
There is a dedicated page for Available Docking Programs.
De Novo Design
- One
Database Management Systems
- Daylight - MDL - Oracle - MySQL
Desktop modeling
- PyMol - Chimera
- Comprehensive Packages ( Accelrys, Sybyl, etc)
- ADME(T)
- QSAR
- Bioisosteres
- hit-to-lead
US Government Grants
- P20 ECCR
- NIH Roadmap