Protein Structure and Drug Discovery Workshop To be

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 3 D 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

Docking and Structure Based Drug Design Learn how to perforn: Ligand Binding Pocket Prediction Small molecule docking Flexible ligand 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: Mol. Cart – 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 Ph. D Senior Scientist, Mol. Soft LLC, La Jolla, CA, USA andy@molsoft. com 858 625 2000 x 108

Molsoft’s Recent Success Stories Astra. Zeneca Scientists Rank ICM Small 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.

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.