August 16, 2015
||ACS Fall 2015 Meeting|
Boston Convention and Exhibition Center, 415 Summer St., Boston, MA, 02210, United States
|Note: Please note that registration for the ACS Fall 2015 Meeting is required in order to have access to the workshop.|
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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.
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