March 03, 2015
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Structure-Based Drug Design and Ligand Modification
The course covers MOE applications for interactive structure based design. Examples include active site visualization, protein-ligand contact analysis and 2D interaction diagrams. Molecular surfaces and properties to help guide the ligand optimisation process will also be demonstrated, along with methods to align and compare protein-ligand complexes. Building and optimizing a ligand in a pocket is also covered.
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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