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| Structure-based Drug Design |
eCheminfo InterAction Meeting Session, Bryn Mawr, Philadelphia, USA,
17 October 2007
chaired by Jose Duca (Schering-Plough) Bio.... | |
Structurally-informed approaches have increasingly demonstrated their value in drug design since the first biologically-relevant X-ray structures became available 30 years ago. The impact of these methods and technologies on early lead discovery and lead optimization will be the focus of our discussions. The talks of the session encompass the following themes:
- Are we maximizing the use of (the never-ending, increasing) current computer power in SBDD?
- Virtual Screening (VS) is usually applied to enrich datasets with high-activity compounds. The "unusual" application of VS to weaker kinase binders will be explored.
- Cross-docking applied to a structurally-rich CDK2 dataset will shed some light on the pros and cons of utilizing docking methods during lead optimization.
- The function of water molecules in SBDD. Instead of ignoring (or deleting) them, their influence on binding affinity will be discussed.
- What we know, we think we know or simply don’t know about SBDD. Novel ideas and directions.
Many of the talks of this session will intertwine with the Structural Biology session. We hope that the diversity of these talks will ensure fruitful debates on the role of structural information on drug design.
Presenters & Discussions Leaders
Daniel Cheney (Bristol-Myers Squibb), Taking advantage of current computational capacities: Applications of high-resolution techniques in computer-assisted drug design Abstract & Bio....
Natasja Brooijmans (Wyeth), Realistic Virtual Screening Assessment in Kinases Abstract & Bio....
Jose Duca (Schering-Plough), Cross-docking vs. Scoring: Is Overfitting the Third Wheel? Abstract & Bio....
Terry Stouch (JCAMD), Ligand/protein binding in Structure-Based Drug Design: Examples of the role of water and caveats in its treatment Abstract & Bio....
KEYNOTE: Julian Tirado-Rives (Yale), Ideas, Approaches and Progress in Structure-Based Drug Design Abstract & Bio....
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