DOCK Blaster: Difference between revisions
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That's really all you need to have to get started. If you don't have a particular project in mind, you may use some [[DOCK Blaster::Sample_Data Sample Data]] to experiment with. To read more, please consult the topics below. | That's really all you need to have to get started. If you don't have a particular project in mind, you may use some [[DOCK Blaster::Sample_Data Sample Data]] to experiment with. To read more, please consult the topics below. | ||
* [[ | == Before you get started == | ||
* [[DOCK Blaster:Preliminaries]] | |||
== Preparation and Docking == | |||
* [[DOCK Blaster:Prepare Input]] | * [[DOCK Blaster:Prepare Input]] | ||
** [[DOCK Blaster:Prepare Receptor]] | ** [[DOCK Blaster:Prepare Receptor]] | ||
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** [[DOCK Blaster:Input Troubleshooting]] | ** [[DOCK Blaster:Input Troubleshooting]] | ||
** [[DOCK Blaster:Job Management]] | ** [[DOCK Blaster:Job Management]] | ||
== Understanding the Results == | |||
* [[DOCK Blaster:Results]] | * [[DOCK Blaster:Results]] | ||
** [[DOCK Blaster:Initial Evaluation]] | ** [[DOCK Blaster:Initial Evaluation]] | ||
| Line 20: | Line 26: | ||
** [[DOCK Blaster:Test Compounds]] | ** [[DOCK Blaster:Test Compounds]] | ||
== Other information == | |||
* [[DOCK Blaster:Philosophy]] | * [[DOCK Blaster:Philosophy]] | ||
* [[DOCK Blaster:Annotations]] | * [[DOCK Blaster:Annotations]] | ||
* [[DOCK Blaster:History]] | |||
* [[DOCK Blaster:Credits]] | |||
How to cite DOCK Blaster. Please cite Huang, Shoichet, Irwin, "Benchmarking Sets for Molecular Docking", J Med Chem 2006, in press. | |||
We welcome your feedback about DOCK Blaster. Please write to us at comments at docking.org. | We welcome your feedback about DOCK Blaster. Please write to us at comments at docking.org. | ||
Revision as of 22:45, 26 October 2006
DOCK Blaster is a free web based molecular docking and virtual screening service, on the web at [1].
To get started, you will need the structure of the target in PDB format, and some specification of the binding site. Currently, we support one of two forms: * a) a docked ligand, which is used both as a control and indication of where to dock, in mol2 format. If you don't have a docked ligand, don't worry, you can also specify:
- b) residues making up the binding site, in PDB format. The center of interia of these atoms should be about the same place that the center of a docked molecule would be.
That's really all you need to have to get started. If you don't have a particular project in mind, you may use some DOCK Blaster::Sample_Data Sample Data to experiment with. To read more, please consult the topics below.
Before you get started
Preparation and Docking
Understanding the Results
Other information
How to cite DOCK Blaster. Please cite Huang, Shoichet, Irwin, "Benchmarking Sets for Molecular Docking", J Med Chem 2006, in press.
We welcome your feedback about DOCK Blaster. Please write to us at comments at docking.org.