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

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Line 5: Line 5:
 
=== Ligand ===
 
=== Ligand ===
 
== Surface Spheres ==
 
== Surface Spheres ==
 +
=== DMS file ===
 +
=== sphgen ===
 +
=== sphere selector ===
 
== Gridbox ==
 
== Gridbox ==
 +
=== showbox ===
 +
=== grid ===
 
== Energy Minimization ==
 
== Energy Minimization ==
 
== Footprint ==
 
== Footprint ==

Revision as of 15:39, 14 February 2024

Introduction

File Set-up

Preparing Structure Files

Protein

Ligand

Surface Spheres

DMS file

sphgen

sphere selector

Gridbox

showbox

grid

Energy Minimization

Footprint

Rigid Docking

Fixed Anchor Docking

Flex Docking

Virtual Screening

Cartesian Minimization

reScore