Chemical informatics: Difference between revisions
Jump to navigation
Jump to search
No edit summary |
|||
| Line 12: | Line 12: | ||
* [[ZINC Database]] | * [[ZINC Database]] | ||
* [[PubChem]] | * [[PubChem]] | ||
** [http://www.ncbi.nlm.nih.gov/Class/PubChem/course.html Principles of PubChem NCBI Training Course] | |||
** [http://www.indiana.edu/~cheminfo/PubChemHandout.doc PubChem Handout Word document (Dana Roth, Caltech) ] | |||
* [[KEGG]] | * [[KEGG]] | ||
== Free information == | == Free information == | ||
Revision as of 17:03, 20 October 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
- MMCC Results Newsletter
- Chemical Informatics @ Wikipedia]
- Computational Chemistry List
- Linux for Chemistry
Free to Academics engaged in non-commercial projects, etc.
Feeware
Database Vendors
- MDL
- Beilstein
Applications
Docking: virtual screening
- DOCK - FRED - ICM - Glide
- FlexX
Docking: accurate geometries
- GOLD - FlexX
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