SI2008 Virtual Screening and Computer Aided Drug Design

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General Information

This track will cover the Relaxed Complex Scheme using Molecular Dynamics Simulations and virtual screening using AutoDock and AutoDockTools.

Time: 1 pm to 5 pm

Location: PFBH 161

Schedule

  • Tuesday, Aug 5, Using AutoDock with AutoDockTools
    Instructor: David Goodsell, Ruth Huey
    Users will learn how to use ADT to set up docking experiments, basics in parameter optimization, and an introduction to the use of Opal-based web services for docking analysis.
    AutoDock4 Tutorial
  • Wednsday, Aug 6, Using AutoDock for Virtual Screening
    Instructor: Ruth Huey, David Goodsell, Alex Perryman
    Users will learn how to set up large scale virtual screening experiments using AutoDock through a well established tutorial. The use of Vision and Opal based web service for large scale virtual screening will be introduced.
    Virtual Screening

Related Materials from Previous SI Sessions

SI2007 Molecular Visualization and Virtual Screening

SI2007 Integrative Studies: Translational Biomedical Research

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