Tools for protein and ligand analysis: Difference between revisions

From DISI
Jump to navigation Jump to search
No edit summary
No edit summary
 
(12 intermediate revisions by 2 users not shown)
Line 1: Line 1:
*Plop
*[http://wiki.uoft.bkslab.org/index.php/Plop Plop]: Introduction to this powerful tool to minimize ligands and receptors/active sites.
*omega.py
*[http://wiki.uoft.bkslab.org/index.php/Omega.parm omega.parm]: How to change settings for ligand conformation generation in Omega.
- screen3d
*[http://wiki.uoft.bkslab.org/index.php/screen3d screen3d]: How to align ligands in 3D. Useful to see if bioactive ligand conformation is sampled.
- Phenix
*[http://wiki.uoft.bkslab.org/index.php/Phenix Phenix]: How to calculate electron densities and display them in Pymol.
- filter.py
*[http://wiki.uoft.bkslab.org/index.php/filter.py: filter.py]: How to calculate atom distances of DOCK poses to reference coordinates. Useful to analyze docking results.
- FlexPepDock
*[http://wiki.uoft.bkslab.org/index.php/FlexPepDock FlexPepDock]: Flexible peptide docking using Rosetta.
- DOCK6 RMSD
*[http://wiki.uoft.bkslab.org/index.php/Dock_Sampling DOCK Sampling]: How to check if you actually sampled a bioactive orientation in DOCK (using Niu Huang's ligand clustering DOCK binary).
*[http://wiki.uoft.bkslab.org/index.php/Calculate_DOCK6_RMSD DOCK6 RMSD]: Easy tool calculate ligand RMSDs using DOCK 6.6.
 
 
[[Category:Software]]
[[Category:Tutorials]]

Latest revision as of 19:59, 17 March 2014

  • Plop: Introduction to this powerful tool to minimize ligands and receptors/active sites.
  • omega.parm: How to change settings for ligand conformation generation in Omega.
  • screen3d: How to align ligands in 3D. Useful to see if bioactive ligand conformation is sampled.
  • Phenix: How to calculate electron densities and display them in Pymol.
  • filter.py: How to calculate atom distances of DOCK poses to reference coordinates. Useful to analyze docking results.
  • FlexPepDock: Flexible peptide docking using Rosetta.
  • DOCK Sampling: How to check if you actually sampled a bioactive orientation in DOCK (using Niu Huang's ligand clustering DOCK binary).
  • DOCK6 RMSD: Easy tool calculate ligand RMSDs using DOCK 6.6.