September 30, 2016
||St John's Innovation Centre|
Cowley Road, Cambridge, Cambridgeshire, CB4 0WS, UK
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Advanced Structure-Based Drug Design
The course describes advanced SBDD workflows in drug discovery projects and encompasses a range of topics from phamacophore query generation to protein-ligand interaction fingerprints. More specifically, the course will cover the application of pharmacophores in the context of protein-ligand docking, scaffold replacement and R-group screening. A method for querying a 3D project database will also be presented along with the generation and analysis of protein-
ligand interaction fingerprints (PLIF).
Organizing Structural Project Data and Protein Family Modeling
The course describes the MOE Project automated protocol for organizing, managing and sharing data sets across a drug discovery organization. Topics include an overview of the Project Search application used for generating, searching and combining queries, an XML editor for generating specialized protein family databases, and analysis of receptor-ligand contacts through Protein-Ligand Interaction Fingerprints (PLIF) analysis.
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