[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=7&rev2=8

Comment:
Structure of documentation

- This page for now is a reminder of the URL associated with an attempt to bring the description for the setup of a BOINC project for virtual drug screening into a regular Debian package. For joining in, you find all information on
+ = 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 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
  
  [[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]]
  
- = BOINC Project Setup for Virtual Drug Screening =
+ 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 useful [[https://wiki.debian.org/BOINC/ServerGuide/Initialisation|the corresponding page]].
  
- 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 useful [[https://wiki.debian.org/BOINC/ServerGuide/Initialisation|the corresponding page]].
+ == 1. Conceptional Overview ==
+ 
+ == 2. Preparation of BOINC side ==
+ 
+ === 2.1. Add AutoDock Vina application to a BOINC server ===
  
  
- == 1. Add AutoDock Vina application to a BOINC server ==
+ === 2.2. Inform local database of available binaries ===
  
  
- == 2. Inform local database of available binaries ==
+ == 3. Preparation of Docking side ==
  
  
- == 3. Make a database of receptor models for screening ==
+ === 3.1. Make a database of receptor models for screening ===
  
  
- == 4. Make a database of ligand models for screening ==
+ === 3.2. Make a database of ligand models for screening ===
  
  
- == 5. Set configuration parameters for docking ==
+ === 3.3. Set configuration parameters for docking ===
  
  
- == 6. Implement an assimilator program for collecting docking results ==
+ == 4. Management of running project ==
  
  
- == 7. Create a bash script to generate workunits ==
+ === 4.1. Implement an assimilator program for collecting docking results ===
  
  
- == 8. Create a bash script to filter out docking results==
+ === 4.2. Create a bash script to generate workunits ===
  
+ 
+ == 5. Result Collection ==
+ 
+ 
+ === 5.1. Create a bash script to filter out docking results ===
+