Wednesday, October 19, 2011

Morning      Workshop 1: Prediction and Optimization of Target Structures
                      Instructors: David Rinaldo and Jianxin Duan
      
                      - Beware of pitfalls in PDB structures
                      - Resolving problems in target structures
                      - Cheminformatics analysis
                      - Impact of optimal preparation - how to achieve it
                      - Applications covered include PrimeX, Prime, Protein Preparation Wizard, and
                         Desmond

Afternoon    Workshop 2: Lead Finding - Exploring Various Approaches
                       Instructors: Daniel Cappel and Jas Bhachoo

                       - How to decide on lead series to move forward with 
                       - Library comparison, analysis, and hole filling
                       - Cheminformatics analysis
                       - Shape-based screening
                       - Virtual screening
                       - R-group analysis and Core Hopping
                       - Applications covered include Canvas, Phase, Glide, and KNIME

Thursday, October 20, 2011

Morning      Workshop 3: Lead Optimization Guided by Hydration Energetics
                      Instructors: Daniel Robinson and Jas Bhachoo

                      - Calculation and analysis of hydration sites in active sites
                      - Approaches to lead optimization
                      - Guidance in design projects
                      - High-precision calculations
                      - Applications covered include WaterMap, MM-GBSA, Glide, and MacroModel