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Protein Structure and Drug Discovery Workshop To be held at Monash University, Mebourne, Australia October 3 rd to 4 th 2006. Molecular Visualization Learn how to: Perform protein/DNA sequence and structure visualization in the ICM environment Build 3D molecular documents and animations

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Protein Structure and Drug DiscoveryWorkshopTo be held at Monash University, Mebourne, Australia October 3rd to 4th 2006

Molecular Visualization

Learn how to:

Perform protein/DNA sequence and structure visualization in the ICM environment

Build 3D molecular documents and animations

Perform PDB searching and analysis in ICM

Build interactive sequence-structure alignments

Superimpose multiple protein structures

Analyse ligand-receptor contacts

Molecular Modeling and Structure Analysis

Learn how to:

Calculate electrostatic energy surfaces

Build homology models

Automate high-throughput molecular modeling

Perform loop modeling

Set-up Monte-Carlo simulations to fold small peptides

Model the structural effect of a mutation on a protein

Validate and identify errors in molecular models

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Docking and Structure Based Drug Design

Learn how to perforn:

Ligand Binding Pocket Prediction

Small molecule docking

Flexible ligand and receptor docking

Virtual ligand screening of large databases for drug discovery

Post-docking result analysis

Protein interface prediction

Protein-protein docking

Cheminformatics Tools

Learn about the ICM chemistry tools. These include:

MolCart – chemical database tools

Build drug-target specific libraries

QSAR

ADME-TOX prediction

Chemical clustering

Chemical similarity searching

Pharmacophore searching

For more information, please contact:

Andrew Orry PhD

Senior Scientist,

MolSoft LLC, La Jolla, CA, USA

andy@molsoft.com

858 625 2000 x108

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Molsoft’s Recent Success Stories AstraZeneca Scientists Rank ICMSmall Molecule Docking #1 in Accuracy

Chen H, Lyne PD, Giordanetto F, Lovell T, Li J.(2006) On evaluating molecular-docking methods for pose prediction and enrichment factors. J Chem Inf Model. 2006 Jan-Feb;46(1):401-15.

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Molsoft’s Recent Success Stories First Place In World-Wide Protein-Protein Docking Competition – 2003, 2005

Mendez R, Leplae R, Lensink MF, Wodak SJ. (2005) Assessment of CAPRI predictions in rounds 3-5 shows progress in docking procedures. Proteins. 2005 Aug 1;60(2):150-69.