[Debian Wiki] Update of "BOINC/Server/Projects/AutoDock" by SteffenMoeller

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The "BOINC/Server/Projects/AutoDock" page has been changed by SteffenMoeller:
https://wiki.debian.org/BOINC/Server/Projects/AutoDock?action=diff&rev1=28&rev2=29

Comment:
Added first sentence for preparation of BOINC side, improvements all over

  = BOINC Project Setup for Virtual Drug Screening =
  
+ This page summarises and introduces to the employment of BOINC to orchestrate tasks for the docking of small chemical compounds to a protein. This is commonly a flexible ligand fitted to a solid structure - or a fit to a set of structures that capture the protein in various moments. The world has seen several projects on docking with BOINC before, e.g. aforemost the World Community Grid's [[http://fightaidsathome.scripps.edu/|FightAids@Home]] and others of the [[http://www.worldcommunitygrid.org|WCG]] realm, but there is also [[http://docking.cis.udel.edu|Docking@Home]] and the [[http://www.rosettacommons.org|Rosetta]] team could prepare a docking experiment at any time.
- This page summarises and introduces to the employment of BOINC to orchestrate tasks for the docking of small chemical compounds to a protein. This is commonly a flexible ligand fitted to a solid structure - or sets of structure that capture the protein in various moments.
- Our ambition is to bring all components directly into a regular Debian package or present it as a dependency. The authors of this page have their own respective web-site up, with all components available on Debian, but to round it all up, the development is still ongoing - and particularly so this documentation. For joining in, please contact us. The corresponding package is maintained at
  
+ Our ambition is to bring all components directly into a regular Debian package or present it as a dependency. The authors of this page have their own in-house BOINC-based AutoDock project going, with all components available on Debian, but to round it all up, the development is still ongoing - and particularly so is this documentation. For joining in, please contact us.
- [[http://anonscm.debian.org/gitweb/?p=pkg-boinc/boinc-server-autodock.git;a=summary|http://anonscm.debian.org/gitweb/?p=pkg-boinc/boinc-server-autodock.git]]
- 
- In the nearest future, the steps listed below are intended to be automated and be performed via GUI provided by the Raccoon software of MGLTools. Until then we suggest to rely on these instructions as the basis for setting up and running the BOINC project for virtual drug screening. If you do not have BOINC server installed, you may find [[https://wiki.debian.org/BOINC/ServerGuide/Initialisation|the corresponding page]] useful.
  
  == 1. Conceptional Overview ==
  
@@ -17, +14 @@

  
  {{https://wiki.debian.org/BOINC/Server/Projects/AutoDock?action=AttachFile&do=get&target=BOINC_Server_AutoDock_Overview.png}}
  
- In the following, we describe the yellow arrow of above figure, i.e. how to get from the boinc-server-autodock Debian package with the help of what is shipping with boinc-server-maker to a web site that invites users to contribute and to a repository of ligand evaluations that can be interpreted by Raccoon.
+ In the following, we describe the yellow arrow of above figure, i.e. how to get from the boinc-server-autodock Debian package with the help of what is shipping with boinc-server-maker to a web site that invites users to contribute and to a repository of ligand evaluations that can be interpreted by Raccoon. All scripts described or referenced below (if not referenced directly) are available from the [[http://anonscm.debian.org/gitweb/?p=pkg-boinc/boinc-server-autodock.git;a=summary|git repository]].
  
  == 2. Preparation of BOINC side ==
+ 
+ The AutoDock BOINC project first of all is a regular BOINC project. All tools one knows about how to set up BOINC projects are working completely the same. At the point of writing, we have not prepared any script to set up the AutoDock project at a predefined location. This may come, but for the moment we prefer everyone to first follow the [[BOINC/ServerGuide]] and the add the AutoDock-specific additional steps as described below. This requires a bit - not too much - of an extra understanding of how BOINC works internally, which we consider to help you all in helping us to improve the workflow.
  
  === 2.1. Add AutoDock Vina application to a BOINC server ===