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    BIOVIAMolecular Modeling

    Structure-Based Design Docking

    This course provides an overview of the Discovery Studio tools used for docking and lead optimization of small molecules into protein targets. The topics include methods used to prepare proteins and ligands for docking, methods to perform different docking methods, methods to perform lead optimization, and methods for scoring, analyzing, refining, and filtering docking results.

    About Discovery Studio
    Level
    Fundamental
    Length
    8 hours

    Topics covered

    • Preparation for structure-based design – docking
    • Docking methods
    • Lead optimization methods
    • Generate analog conformations
    • Free energy perturbation NAMD (prototype)
    • Scoring results
    • Analysis, refinement, and filtering tools

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