Tutorial on running DOCK3.7 with GIST
Revision as of 08:35, 30 January 2017 by TBalius
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