$$Events$$

Aug. 01, 2016
15:00

Bldg. 29, Room 307

Special Seminar - Department of Chemistry

 

Prof. Rafael Najmanovich, Departement of Biochemistry
University of Sherbrooke, Canada

Computational tools to understand the molecular basis of drug side-effects and their applications in rational drug design

 

In this talk I will present three computational tools developed by our group to help understand the side-effect of drugs and their use at various stages of drug design. Namely: 1. The detection of binding-site similarities, allowing us to predict potential cross-reactivity targets of drugs with applications to both understand drug side-effects, determine polypharmacology targets and predict protein function from structure; 2. The use of normal mode analysis to predict the effect of mutations, generate conformational ensembles and predict the effect of ligand binding on dynamic aspects of protein function with applications to understand biased-signalling in GPCRs and protein engineering. Lastly, 3. The use of docking simulations to check if drugs may in fact interact with suggested cross-reactivity targets and as a tool in virtual screening. All the tools presented are freely available to use as stand-alone tools and via web-interfaces.