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

From Rizzo_Lab
Jump to: navigation, search
(Energy Minimization)
(Ligand Minimization)
Line 11: Line 11:
 
=== showbox ===
 
=== showbox ===
 
=== grid ===
 
=== grid ===
== Ligand Minimization ==
+
== Energy Minimization for Ligand ==
  
 
== Footprint Generation ==
 
== Footprint Generation ==

Revision as of 15:41, 14 February 2024

Introduction

File Set-up

Preparing Structure Files

Protein

Ligand

Surface Spheres

DMS file

sphgen

sphere selector

Gridbox

showbox

grid

Energy Minimization for Ligand

Footprint Generation

Rigid Docking

Fixed Anchor Docking

Flex Docking

Virtual Screening

Cartesian Minimization

reScore