October 28, 2015
||RAMADA PLAZA Hotel & Conference Center|
Messeplatz 12, 4058, Basel, Switzerland
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Inhibitor Design Using MOE SBDD Applications
This hands-on course covers the application of in silico structure based drug design (SBDD) tools for the rational design of Tarceva-based EGFR kinase inhibitors. Starting with raw PDB protein-ligand 3D structures, all the steps required to initiate and advance an SBDD study are covered: preparing PDB structures for modelling, binding pocket visualization, protein-ligand contact analysis and the use of SAR for in situ modelling (modifying and optimizing ligands in the binding pocket) to design new compounds. Advanced topics such as pharmacophore query generation, protein-ligand docking, protein alignments for binding site comparison and in situ combinatorial synthesis will also be covered.
Ligand-Based Drug Design
The course covers essential in silico methods needed for guiding drug discovery projects in the absence of a protein structure. Evaluation of SAR through R-group analysis to determine relationships among a chemical series is examined. Molecular descriptor calculations and their application for determining property correlations along with diversity analysis are described. Molecular alignments and conformational analyses of a congeneric series are explored to assess the impact of ligand substitutents. An approach for developing pharmacophore queries is discussed. Management and manipulation of MOE databases is also covered.
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