| Wednesday, August 22, 2007 | |||
12:00 PM-2:30 PM BCEC -- Room 102A | |||
New Solutions for Receptor-Flexible Docking and vHTS | |||
| Sponsor: Accelrys, Booths 819, 821. Instructor: Dr. Dipesh Risal. 12:00-2:30 PM. xperimental evidence shows that protein structures adopt varying conformations when different ligands are bound to it. Virtual high-throughput screening generally employs a single receptor structure with a wide variety of ligands. However, protein flexibility may play a vital role in the mechanism of ligand docking. We have developed an automated method for docking ligands where ligand flexibility and protein side chain flexibility are both taken into account. The ongoing validation of the methodology is aimed at answering questions about the correct identification of flexible residues and the accuracy of both side chain placement and ligand docking. Results of ligand docking with several protein systems have been obtained and investigated. The method can be easily extended to consider loop conformation changes as well. We will also present a fast rigid-docking method that performs extremely well against publicly available test cases.
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Exhibitor-Sponsored Workshop -- Session Listing
The 234th ACS National Meeting, Boston, MA, August 19-23, 2007