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Welcome to DISI (DISI Is Still Incomplete), documentation of the software, databases and methods of the [[Shoichet Lab]] and the fields of [[:Category:Docking | molecular docking]] and [[:Category:Cheminformatics | cheminformatics]]. We invite you to contribute once you create an account and log in to ensure proper attributions. Eligible topics include both [[:Category:free | free]] and [[:Category:commercial | commercial]] [[:Category:software | software]], [[:Category:databases | databases]], [[:Category:papers | papers]] and [[:Category:Tutorials | methods]]. This is not an advertising forum, but if it educates or enlightens, your contribution is welcome. | Welcome to DISI (DISI Is Still Incomplete), documentation of the software, databases and methods of the [[Shoichet Lab]] and the fields of [[:Category:Docking | molecular docking]] and [[:Category:Cheminformatics | cheminformatics]]. We invite you to contribute once you create an account and log in to ensure proper attributions. Eligible topics include both [[:Category:free | free]] and [[:Category:commercial | commercial]] [[:Category:software | software]], [[:Category:databases | databases]], [[:Category:papers | papers]] and [[:Category:Tutorials | methods]]. This is not an advertising forum, but if it educates or enlightens, your contribution is welcome. | ||
[[Welcome web user | NEW USERS]] | {| class="wikitable" | ||
|- | |||
[[:Category: | | [[Welcome web user | NEW USERS]] || [[Welcome group members | LAB MEMBERS]] || [[:Category:Portal|Portals]] | ||
|| [[:Category:Docking|Molecular Docking]] || [[:Category:Cheminformatics|Cheminformatics]] || [[:Category:FAQ|FAQ]] || [[Special:Categories| Categories]] | |||
|} | |||
[[Special:Categories| Categories]] | |||
= Software and Databases = | = Software and Databases = | ||
{| class="wikitable" | {| class="wikitable" | ||
|- | |- | ||
! | ! Main article !! Description !! Notes/Links | ||
|- | |- | ||
| [[:Category:DOCK |DOCK]] || | | [[:Category:DOCK |DOCK]] || Our molecular docking software || Latest versions: [[DOCK 3.7]] and [[DOCK 6.6]] | ||
|- | |- | ||
| [[SEA]] || | | [[SEA]] || Similarity Ensemble Approach || Drug repurposing, target ID | ||
|- | |- | ||
| [[:Category:ZINC|ZINC]] || A public access database of commercially available compounds | | [[:Category:ZINC|ZINC]] || A public access database of commercially available compounds || [http://zinc.docking.org zinc.docking.org] | ||
|- | |- | ||
| [[DOCK Blaster]] || A public access service for | | [[DOCK Blaster]] || A public access service for docking screens || [http://blaster.docking.org blaster.docking.org] | ||
|- | |- | ||
| [[DUDE]] and [[DUD]] || | | [[DUDE]] and [[DUD]] || Docking benchmarks || [http://dude.docking.org/generate dude.docking.org/generate] | ||
|- | |- | ||
| [[HEI]] || High energy intermediates for substrate discovery and function identification || | | [[HEI]] || High energy intermediates for substrate discovery and function identification || [http://hei.docking.org hei.docking.org] [http://metabolites.docking.org metabolites.docking.org] | ||
|- | |- | ||
| [[Aggregator Advisor]] ||A public access database of known aggregators | | | [[Aggregator Advisor]] ||A public access database of known aggregators || [http://advisor.docking.org advisor.docking.org] | ||
| [ | |||
|} | |} | ||
== Software by friends of the lab == | |||
* [[Travel Depth]], [[qnifft DOCK 3.6 conversion| QNIFFT]] and [http://crystal.med.upenn.edu/software.html related software] for structural analysis from the [http://crystal.med.upenn.edu/ Sharp lab] | * [[Travel Depth]], [[qnifft DOCK 3.6 conversion| QNIFFT]] and [http://crystal.med.upenn.edu/software.html related software] for structural analysis from the [http://crystal.med.upenn.edu/ Sharp lab] | ||
[[Category:Portal]] | [[Category:Portal]] |
Revision as of 00:43, 11 March 2014
Welcome to DISI (DISI Is Still Incomplete), documentation of the software, databases and methods of the Shoichet Lab and the fields of molecular docking and cheminformatics. We invite you to contribute once you create an account and log in to ensure proper attributions. Eligible topics include both free and commercial software, databases, papers and methods. This is not an advertising forum, but if it educates or enlightens, your contribution is welcome.
NEW USERS | LAB MEMBERS | Portals | Molecular Docking | Cheminformatics | FAQ | Categories |
Software and Databases
Main article | Description | Notes/Links |
---|---|---|
DOCK | Our molecular docking software | Latest versions: DOCK 3.7 and DOCK 6.6 |
SEA | Similarity Ensemble Approach | Drug repurposing, target ID |
ZINC | A public access database of commercially available compounds | zinc.docking.org |
DOCK Blaster | A public access service for docking screens | blaster.docking.org |
DUDE and DUD | Docking benchmarks | dude.docking.org/generate |
HEI | High energy intermediates for substrate discovery and function identification | hei.docking.org metabolites.docking.org |
Aggregator Advisor | A public access database of known aggregators | advisor.docking.org |
Software by friends of the lab
- Travel Depth, QNIFFT and related software for structural analysis from the Sharp lab