Session: Ligand-Based Screening with LASSO & Ligand-Protein Docking with eHiTS: Usage, Results Analysis and Visualization


Wednesday, August 22, 2007

12:30 PM-2:30 PM BCEC -- Room 101
Ligand-Based Screening with LASSO & Ligand-Protein Docking with eHiTS: Usage, Results Analysis and Visualization

Sponsor: SimBioSys Inc., Booth 619. Instructor: Darryl Reid. 12:30-2:30PM. eHiTS LASSO is a ligand based screening tool that uses the chemical features on 3D ligand surfaces to create fingerprints for rapid screening of large databases. eHiTS is an accurate fragment-based docking program for both virtual screening and binding pose prediction of ligands. CheVi is an advanced 3D visualization package specifically designed to help users analyze how ligands interact with receptors. In addition, CheVi acts as a front-end GUI to run eHiTS LASSO and eHiTS screening / docking jobs. Participants will get a hands on experience on how to use all these tools efficiently.