[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=47&rev2=48

  
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- === Create a bash script to filter out docking results ===
+ The docking proceeds quickly. And patience is often not a prime attribute of contributors. They want to know how well their computers have performed. Thus, there is a script to identify the best performing ligands on a routine basis. For the interpretation of the findings, one wants pet datasets analysed on more than a single structure. This could be representative states in a molecular dynamics simulation or the structures known or predicted for orthologue receptors, i.e. the functional equivalents in other species. One may also be in doubt e.g. of protonation states and some structures in PDB have alternatives indicated in their coordinates - this adds to the already impressive combinatorical might of the challenge.
+ 
+ After first runs, one will seek for patterns in ligands that are associated with success. Ligands featuring those patterns, possibly despite a mediocre performance in an initial screen on a first structure, will be granted a chance to perform on a larger variety of structures in subsequent runs.
+ 
+ === BASH script to filter results ===
  
  Having the simplest assimilator implementation, it requires additional effort to process the work results. The "top" best compounds names may be extracted from the output files with use of convenient Linux utilites. We propose the following example.