Structure-based drug design (SBDD) is an important strategy in drug discovery and optimization. A key component of the SBDD process is the ability to predict the binding mode of a ligand to the target receptor. As such, the accuracy of the 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 examples in SBDD efforts and in the context of a new de novo design process for the creation of novel kinase inhibitor libraries.

Strategies for binding mode prediction and application to structure-based and library design

243rd National Meeting (2012)

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