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| | ===Virtual Screening=== | | ===Virtual Screening=== |
Revision as of 15:12, 10 February 2023
This tutorial teaches you how to dock a drug molecule to a receptor.
Introduction
DOCK
Virtual Screening
Directory layout
PDB #4S0V Details
Preparation of the ligand and protein
Evaluating the Structure
Preparing the Protein file
Preparing the Ligand File
Checking Hydrogen Atoms and Atom Charges
Creating the Protein Binding Site Surface
Creating the Required Surface (DMS) File
Generating Spheres for the Binding Site
Selecting the Appropriate Spheres
Generating the Required Box and Grid
Generating the Box
Generating the Grid
Docking
Energy Minimization Steps
Rigid Docking
Fixed Anchor Docking
Flexible Docking
Virtual Screening a Library of Available Ligands
Virtual Screeni mpi
Virtual Screening Output
Cartesian Minimization
Docked Molecules Rescoring
