TCBG Seminar

Challenges of Ligand Binding Mode Prediction for use in Drug Design

Dr. Jon Erickson
Global Computational Chemistry
Lilly Research Laboratories
Indianapolis, IN

Monday, October 6, 2008
3:00 pm (CT)
3269 Beckman Institute


Structure-based design is a key strategy in drug discovery and optimization. A key component of SBDD process is the ability to predict the binding mode of a ligand to the target receptor. As such, the accuracy of binding mode prediction can be critical to the success of a SBDD effort. Molecular docking methods in combination with X-ray crystallography are typically the main avenue to predict binding modes in SBDD efforts. This talk will frame the importance of accurate docking through an example of an SBDD effort on BACE and mGluR2/3. These will be followed by a discussion of the results of some studies on molecular docking accuracy and potential strategies for improvement.

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