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| Structure-based Drug Design |
InterAction Meeting Session, Bryn Mawr, Philadelphia, USA
Tuesday October 13, 2009
Chaired by Alan Cheng (Amgen) Bio....
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Structure-based drug design (SBDD) increases the efficiency of lead progression, and can be useful in hit identification. This session covers our evolving understanding of the intermolecular forces and binding thermodynamics that are important in SBDD, as well as the application of this understanding to project progression. In particular, we will cover the role of water and non-cannonical hydrogen bonds, and the usefulness of SAR derived by calorimetry. We will also look at how an undertanding of intermolecular interactions are useful in drug discovery and hit identification, and the prediction of protein loop conformations.
Presenters & Discussions Leaders
Robert Abel (Schrodinger), The Role of Solvent in Protein-Ligand Binding – a WaterMap Centric View Abstract & Bio....
Maxwell D. Cummings (Tibotec), Binding of the HCV NS3/4A Protease Inhibitor TMC435 to its Viral Target Enzyme Abstract & Bio....
Ernesto Friere (Johns Hopkins University), The Role of Thermodynamics and Calorimetry in the Optimization of Drug Candidates Abstract & Bio....
Zhuyan Guo (Schering-Plough), Structure-Based Drug Discovery of Inhibitors of TNF-a Converting Enzyme (TACE) Abstract & Bio....
Pu Liu (Johnson & Johnson PR&D), A Self-organising Algorithm for Modeling Protein Loops Abstract & Bio....
Gergely Toth, Towards the Significance of Unconventional Hydrogen Bonds in Structure Based Drug Design Abstract & Bio....
Arnout Voet (KU Leuven), Discovery of HIV-1 IN – LEDGF/p75 Interaction Inhibitors using a Virtual Screening Approach Abstract & Bio.... |
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