DESCRIPTION (provided by applicant): This conference will focus on several exciting new developments in Structure Based Drug Discovery, including: fragment based lead discovery/lead optimization, high-throughput X-ray and NMR structure determination of protein ligand complexes, computational analyses of ligand-receptor interactions and prediction of novel ligands, ligand binding selectivity, and ADME/toxicity properties. Major/pivotal problems facing both academic and industrial scientists include: (a) understanding precisely what constitutes a good starting point for lead optimization, (b) understanding how best to optimize selectivity and avoid problems with ADME/toxicity, (c) understanding the limitations of currently available in silico methods, (d) understanding how to combine the results of biophysical characterization of protein-ligand interactions with medicinal chemistry to produce potent/selective lead compounds, and (e) developing sufficient expertise/experience to bring membrane proteins and macromolecular interactions within the purview of structure based drug discovery. Upon completion of this conference, participants should: - Appreciate the challenges represented by membrane proteins and macromolecular interactions as targets for structure based drug discovery. - Understand current approaches to fragment based drug discovery. - Appreciate the state-of-the-art in automated approaches to determination of protein-ligand complex structures with solution NMR spectroscopy and X-ray crystallography. - Understand the roles that homology modeling and computational docking play in structure based drug discovery. - Appreciate the contributions that structural studies can make to lead optimization and our understanding of selectivity and ADME/Toxicity. - Understand the limitations of current in silico methods for de novo drug discovery. The 2006 Keystone Symposium entitled "Structure-Guided Drug Discovery" is intended to advance the use novel technologies to speed and improve the process of drug discovery and development. Specifically, use of atomic level structural information can accelerate discovery and optimization of new drugs and improve the "fit" between the drug molecule and the target, leading to better treatment effect and reduced incidence of side effects.
|Effective start/end date||3/1/06 → 2/28/07|
- National Institutes of Health: $5,000.00
- Biochemistry, Genetics and Molecular Biology(all)