Chemical informatics: Difference between revisions
Jump to navigation
Jump to search
| Line 45: | Line 45: | ||
== Applications == | == Applications == | ||
=== Docking: virtual screening === | |||
- DOCK | - DOCK | ||
- FRED | - FRED | ||
- ICM | - ICM | ||
- Glide | - Glide | ||
* Docking: accurate geometries | * FlexX | ||
=== Docking: accurate geometries === | |||
- GOLD | - GOLD | ||
- FlexX | - FlexX | ||
=== De Novo Design === | |||
- One | - One | ||
=== Database Management Systems === | |||
- Daylight | - Daylight | ||
- MDL | - MDL | ||
- | - Oracle | ||
- MySQL | |||
=== Desktop modeling === | |||
- PyMol | - PyMol | ||
- Chimera | - Chimera | ||
* Comprehensive Packages | * Comprehensive Packages ( Accelrys, Sybyl, etc) | ||
* ADME(T) | * ADME(T) | ||
* QSAR | * QSAR | ||
* Bioisosteres | * Bioisosteres | ||
* hit-to-lead | * hit-to-lead | ||
== US Government Grants == | == US Government Grants == | ||
Revision as of 19:08, 22 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
- 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