December 07, 2015
||Royal Society of Chemistry, Burlington House|
RSC's Chemistry Centre, Burlington House, Piccadilly, London, W1J 0BA, UK
|Tel: +44 (0)20 7437 8656|
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GPCR Homology Modeling
The course covers GPCR homology modeling, loop modeling, and ligand docking in MOE. The course uses early existing GPCR structures to model the Human A2a adenosine (A2AA) receptor, then compares the resulting model with the recently-determined experimental structure. The homology modeling section covers template searching, query alignment, adjustment of the alignment, and homology model building and refinement. The Extracellular Loop 2 area of the GPCR created by the homology model is further refined through the application of the Loop Modeler. Protein-ligand interaction fingerprints are used to identify important protein residues engaged in ligand interactions which are then applied in generating a pharmacophore for ligand docking.
Applications of Pharmacophores in Drug Design Rev 2
The course describes the application of pharmacophores in drug discovery projects and encompasses a range of topics from phamacophore query generation to pharmacophore refinement and searching of structural databases. A new approach based on Extended Hückel Theory (EHT) for producing pharmacophore models with encoded interaction energies in the context of ligand-based and structure-based projects will be described. The generation and analysis of protein-ligand interaction fingerprints (PLIF) will be presented along with the application of PLIF for producing pharmacophore queries. A method for combining pharmacophore models and PLIF with linear and binary QSAR models for consensus modeling will also be described.
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