|
Presentation: P01012
Session: Cheminformatics, Library Design and Virtual HTS - Poster Session
Q. Kimberley Yue, Anthony E. Klon, Jeremy L. Jenkins, and Christian N. Parker,
Novartis Pharma AG,
Wen Wang, Peter Margolis, Dawn Chen and Zhengyu Yuan,
Vicuron Pharmaceuticals Inc
Presenting Author: Christian Parker, Novartis Pharma AG - Switzerland
With the increasing size of compound collections, and the associated costs, strategies to focus screening are needed.
The enzyme MurG is involved in the final cytoplasmic steps of bacterial cell wall synthesis. An assay monitoring the preferential partitioning of the hydrophobic lipid product into scintillant was developed. Throughput of this assay is limited due to the requirement for numerous assay reagents, multiple assay steps and limited reader capacity. Thus to help identify suitable leads, a strategy combining HTS and chemoinfomatics was used. First, high throughput docking was used to suggest compounds that might bind and inhibit MurG. Second, using publicly available screening data from an assay targeting MurG, data modeling was used to prioritize hits from the coupled assay that may be targeting MurG.
Here we report the results of using these approaches to prioritize compounds for further analysis.
Close Window X
|