October 18, 2017
Messeplatz 12, Basel, CH-4058, Switzerland
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 ligand modification/optimization in the receptor pocket. Conformational searching and analysis of the ligand to assess ligand flexibility will be discussed. A protocol for aligning and superposing protein complexes in the context of protein selectivity will be studied.
Applications of Pharmacophores in Drug Design
The course describes the application of pharmacophores in drug discovery projects and encompasses a range of topics from pharmacophore 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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