Protein Structure and Drug Design Workshop

ICM Workshop: Protein Structure and Drug Design

Conducted By

• Ruben Abagyan Ph.D. (Professor UCSD and MolSoft Founder)
• Maxim Totrov Ph.D. (Principal Scientist, MolSoft LLC)
• Andrew Orry Ph.D. (Senior Scientist, MolSoft LLC)

Workshop Content Summary

The workshop is suitable for chemists and biologists who would like to learn more about computational drug discovery, molecular modeling, and bioinformatics. No prior knowledge in this field is required to participate in this workshop. The workshop will consist of lectures, demonstrations, and "hands-on" experiments covering the following topics:

• Molecular Graphics and Displaying Interactive Molecules in PowerPoint and the Web using ActiveICM.
• Sequence and Protein Structure Analysis.
• Protein Modeling and Simulations.
• Structure Validation and Optimization.
• Ligand Binding Site Prediction.
• Protein-Protein Docking.
• Small Molecule Docking and Virtual Ligand Screening.
• ICM 3D Interactive Ligand Editor.
• Structure-based development of target-specific compound libraries.
• Cheminformatics: chemical clustering, searching, superposition etc...
• QSAR