Tutorial on running DOCK3.7 with GIST: Difference between revisions
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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 | # use the align the receptor and ligand to the MD frame. | ||
# prepare the receptor for docking using blastermaster. Flexible receptor docking is approximated by docking to 16 states. | |||
# modify the INDOCK file. | |||
# download (or generate) ligand and decoy DUD-E like databases. | |||
# Dock ligand and decoy databases and perform enrichment analysis | |||
# perform enrichment analyis | |||
Revision as of 16:35, 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].
- use the align the receptor and ligand to the MD frame.
- prepare the receptor for docking using blastermaster. Flexible receptor docking is approximated by docking to 16 states.
- modify the INDOCK file.
- download (or generate) ligand and decoy DUD-E like databases.
- Dock ligand and decoy databases and perform enrichment analysis
- perform enrichment analyis