Schrödinger scientists will be attending the 23rd Organikerdagarna at the Wallenburg Conference Center in Gothenburg, Sweden. Senior Principal Scientist Thijs Beuming will be presenting a talk entitled "Thermodynamic analysis of hydration sites using WaterMap: Applications to protein-ligand affinity, pose prediction, binding-site characterization and
drugability." Thijs will also be presenting a poster entitled "Small-molecule docking and loop modeling in G-protein coupled receptor structures and homology models." More information can be found at the Organikerdagarna website.
Additionally Schrödinger Applications Scientists will be presenting a satellite workshop from 09.00 to 11.30 on Tuesday, June 12th, 2012 entitled "Molecular Modeling for Medicinal Chemists". This workshop is offered free of charge but we ask you to register as space is limited. To register, please e-mail your name, title, and institution to Annette Höglund (annette.hoeglund@schrodinger.com).
Details:
Satellite Workshop:"Molecular modeling for Medicinal Chemists"
Topics
Topic I: Ligands in 3D space
- Visualizing a ligand in the 3D environment
- Basic ligand preparation: Exploring ligands in 3D
- Minimization, torsions, and conformations
- Surfaces with mapped properties
Topic II: Analyzing the ligand in a receptor complex
- Visualizing a ligand in the context of its active site, surfaces with mapped
properties, hydrophobic/hydrophilic maps
- Inspecting different binding interactions: H-bonds, hydrophobic, bad-ugly
contacts
Topic III: Sharing your 3D-based ideas easily with your colleagues
- Annotating and labeling images in the Maestro environment
- Creating images in PowerPoint presentations
- Sharing projects in a non-editable format
Topic IV: Generating new ideas based on known actives
- Superimposing conformations of a ligand
- Superimposing in an automated way
- Generating conformations on the fly
- Superimposing a single ligand onto another ligand in the active site
- On-the-fly ligand design: Modifying a ligand to generate new ideas
- R-group analysis: How changes in structure affect activity