2012 Structure-Based Drug Design Conference presentations free online

You can download complimentary speaker presentations from the CHI's 2012 Structure-Based Drug Design (SBDD) conference by simply filling in a registration form here:

Making Docking/Scoring Calculations More Accurate via Error Analysis
Authored by: Kenneth M. Merz, Jr., Ph.D., Department of Chemistry, Quantum Theory Project, University of Florida

• Challenges facing computational biology
• Water models and water dimer
• 2010 GPCR docking and modeling competition
• What about the docking funnel?

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Rational Approaches to Improving Selectivity in Drug Design
Authored by: Woody Sherman, Ph.D., Vice President, Applications Science, Shrodinger

• Factors contributing to selectivity 
• Shape complementarity: Clash with decoy  
  • Remove decoy interactions
• Induced fit of target
• Experimental validation

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Structure based Ligand Discovery for GPCRs
Authored by: Ruben Abagyan, Ph.D., Professor, Skaggs School of Pharmacy & Pharmaceutical Sciences, San Diego Supercomputer Center, University of California, San Diego

• Growing understanding of GPCR structure and function
• Docking to flexible sites: methods and benchmarks
• 2010 GPCR docking and modeling competition
• Ligand guided modeling of unsolved GPCRs and alternative states

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Making Decisions in Fragment-Based Drug Discovery
Authored by: Rod Hubbard, Ph.D., Director, Structural Sciences, Vernalis Ltd.

• Overview of fragment-based methods
  • Some (old) examples of successes
• Some fragmentology
  • Hit rates and target druggability
  • Predicting fragment poses
  • Selectivity
    How to make decisions on which fragments to progress?
• What are the opportunities for computational methods?

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This is the agenda for the 2013 Structure-Based Drug Design Conference.

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