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

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(Footprint Generation)
(Footprint)
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== Energy Minimization ==
 
== Energy Minimization ==
 
=== Ligand Minimization ===
 
=== Ligand Minimization ===
== Footprint ==
+
== Footprint Generation ==
 +
 
 
== Rigid Docking ==
 
== Rigid Docking ==
 
== Fixed Anchor Docking ==
 
== Fixed Anchor 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

Rigid Docking

Fixed Anchor Docking

Flex Docking

Virtual Screening

Cartesian Minimization

reScore