Tutorial on running DOCK3.7 with GIST
Revision as of 09:55, 17 April 2017 by TBalius
Tutorial by Trent Balius (2017/01/30).
here are more GIST related tutorials: DOCK_3.7_with_GIST_tutorials
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