February 10, 2015
||Centre for Molecular Informatics at the University of Cambridge|
Unilever Lecture Theatre, Chemistry Building, Lensfield Road, Cambridge, CB2 1EW, UK
Getting there: There is NO parking on site, the closest and cheapest parking would be on Gonville Place shown on the map, or Cambridge has five Park & Ride locations
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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.
Biologics Modeling for Protein Engineering
The course covers protein and biologics applications in MOE, including fusion protein and antibody modeling. Knowledge based and de novo methods for loop building and conformational sampling will be demonstrated. The protein engineering applications in MOE will be explored, in particular to show how changes to a protein sequence can affect its affinity, stability and aggregation propensity. Examples will cover predicting the effect of point mutations on the strength of antibody-antigen interactions.
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