Difference between revisions of "2024 DOCK tutorial 2 with PDBID 1NDV"

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(Energy Minimization)
Line 12: Line 12:
 
=== grid ===
 
=== grid ===
 
== Energy Minimization ==
 
== Energy Minimization ==
 +
=== Ligand Minimization ===
 +
=== Footprint Generation ===
 +
 
== Footprint ==
 
== Footprint ==
 
== Rigid Docking ==
 
== Rigid Docking ==

Revision as of 15:40, 14 February 2024

Introduction

File Set-up

Preparing Structure Files

Protein

Ligand

Surface Spheres

DMS file

sphgen

sphere selector

Gridbox

showbox

grid

Energy Minimization

Ligand Minimization

Footprint Generation

Footprint

Rigid Docking

Fixed Anchor Docking

Flex Docking

Virtual Screening

Cartesian Minimization

reScore