Tutorial on running DOCK3.7 with GIST: Difference between revisions

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Tutorial by Trent Balius (2017/01/30).
Tutorial by Trent Balius (2017/01/30).


This tutorial assumes that you have already completed the MD tutorial [Tutorial on running Molecular Dynamics for GIST grid generation].
This tutorial assumes that you have already completed the MD tutorial [[Tutorial on running Molecular Dynamics for GIST grid generation]].


# use the align the receptor and ligand to the MD frame.
# use the align the receptor and ligand to the MD frame.

Revision as of 16:36, 30 January 2017

Tutorial by Trent Balius (2017/01/30).

This tutorial assumes that you have already completed the MD tutorial Tutorial on running Molecular Dynamics for GIST grid generation.

  1. use the align the receptor and ligand to the MD frame.
  2. prepare the receptor for docking using blastermaster. Flexible receptor docking is approximated by docking to 16 states.
  3. modify the INDOCK file.
  4. download (or generate) ligand and decoy DUD-E like databases.
  5. Dock ligand and decoy databases and perform enrichment analysis
  6. perform enrichment analyis
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