Protein Dynamics and drug discovery: from predicting hits to predicting toxicity
Tuesday, November 6, 2018
1:00 p.m. Room 202 MRB
Professor Jerome Baudry
Pei-Ling Chan Eminent Scholar and Professor, Department of Biological Sciences, The University of Alabama, Huntsville, Alabama
We show how molecular dynamics simulations and docking can identify the protein conformers most likely selected by their ligands; and how the
same approaches can be used to predict off-target toxicity in drug discovery.