Online Demo - December 4th 2007 - Learn the Basics of the ICM Cheminformatics Tools
The latest version (3.5-1n) of
ICM-Pro +
ICM-Chemistry will be used in the demonstration which can be downloaded from www.molsoft.com/support. The demonstration will cover the following topics:
How to display and manipulate chemical structures in ICM
- Chemical formats supported in ICM.
- How to use the ICM molecular editor.
- How to extract a compound from a PDB structure.
- How to save chemical structures.
Working with ICM Chemical Spreadsheets
- Spreadsheet manipulation and selections.
- Inserting data into a spreadsheet including insert column and data calculated on-the-fly.
- 3D compound browsing.
Working with chemicals in 3D
- Chemical conversion in the MMFF.
- Generating stereoisomers and tautomers.
- Modifying ligand structure in 3D.
- Chemical superposition rigid, flexible, template based, and multiple chemical property alignment.
The Basics of Chemical Searching
- Chemical similarity searching.
- Pharmacophore editing/drawing and searching
Focused Library Generation Tools
- Virtual chemistry library generation using reactions
- Markush based library generation with on the fly filters
- Split into fragments to generate a series of R groups.
- Find and replace chemical editing e.g. (C(=O)O to C(=O)OC)
Online Demo of New ICM Features - November 6th 2007
The latest version of ICM-Pro is 3.5-1m which can be downloaded from www.molsoft.com/support.
Some of the key new features that will be demonstrated are:
Molecular Documents and Movies
- How to incorporate transitions between slides. Learn how to blend one slide into the next and generate cool molecular documents and presentations (iSee). User Guide Description
- How to make Screen grabbing movies. Molecular movie making is made easy in ICM because whatever is currently displayed in the graphical display can be recorded in .mpeg, .avi, .qt, or, .mov format.User Guide Description
Graphical Display
Docking
- Setup docking project all-in-one window – makes setting up the project faster and easier way to select the binding pocket. User Guide Description
- Docking to electron density maps The tool combines the powerful ICM docking algorithm with an electron density fitting function."User Guide Description
- Multiple receptor docking. One way to represent receptor flexibility is to incorporate multiple structures of the receptor and dock to each conformation. User Guide Description
Cheminformatics
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