May 8 2008
Contents
 
Introduction
Overview - RECOMMENDED READING FOR NEW ICM USERS
File Menu
Graphics Move Tools
Display Tab
Light Tab
Labels Tab
PDB Search Tab
Meshes Tab
View Menu
Selections
Tables
Sequences
Bioinfo Menu
Tools Menu - Xray
Tools Menu - 3D Predict
Tools Menu - Analysis
Tools Menu - Superimpose
Homology and Modelling
Working with Chemistry Tools
Chemsitry Menu
Docking
Animations, Slides, & Documents
Movie Making
Frequently Asked Questions
Tutorial - Graphical Display
Molecular Document
Tutorial - Working with PDB Protein Structures
Tutorial - Working with Sequence Alignments
Tutorial - Ligand Binding Pocket Analysis
Tutorial - Homology and Modeling Tools
Tutorial - Crystallographic Analysis Tools
Tutorial - Working with Chemical Tables
Tutorial - Working with the Molecular Editor
Tutorial - Chemical Searching
Tutorial - Docking and Virtual Ligand Screening
 Re-Dock Biotin to the Streptavidin Receptor
 Re-Dock an Inhibitor to Ricin Crystal Structure
 VLS - Ricin
 VLS - Cyclooxygenase
 Docking a Markush Generated Library
 Multiple Receptor
 
Index
PrevICM User's Guide
36.3 Virtual Ligand Screening to Ricin Receptor		Next

Objective

To perform virtual screening into the ricin receptor.

Instructions

  • Docking> Set Project (select RICIN) see previous lesson Re-Dock an Inhibitor to Ricin Crystal Structure.
  • Docking> Tools> Index Mol/Mol2 file/database (Input file . select ricinLigands2D.sdf, )
  • Docking> Ligand Setup> From Database (select mydb.inx, check .mol., .build hydrogens. .assign charges. and .2D to 3D. convert)
  • Docking > Run Docking Batch
  • Docking > Make Hit List (select import 2D from DB)
  • Browse HITLIST table

Prev
Re-Dock an Inhibitor to Ricin Crystal Structure		Home
Up		Next
VLS - Cyclooxygenase

Copyright© 1989-2004, Molsoft,LLC - All Rights Reserved.
This document contains proprietary and confidential information of Molsoft, LLC.
The content of this document may not be disclosed to third parties, copied or duplicated in any form,
in whole or in part, without the prior written permission from Molsoft, LLC.