Tuesday, April 8, 2008
12:30 PM-2:30 PM MCC -- Room 254
New Tools for Structure-Based design: Receptor-Flexible Docking and Quantum Mechanics
Sponsor: Accelrys, Booth 510. 12:30 PM -2:30 PM. Virtual high-throughput screening is commonly used to enrich and prioritize small molecule libraries, and to get approximate binding modes for potential active compounds. We introduce several methods that improve the reliability of modeling for these purposes. We discuss an automated method for docking ligands where ligand flexibility and protein side chain flexibility are both taken into account. We also present a new hybrid method that combines quantum mechanics (QM) and molecular mechanics (MM). Finally, we introduce a fully quantum mechanical approach suitable for modeling 1000’s of atoms. Several iterative and non-iterative schemes are outlined that combine these approaches to provide a balance between accuracy and speed.

Exhibitor-Sponsored Workshop -- Session Listing

The 235th ACS National Meeting, New Orleans, LA, April 6-10, 2008