PhD Student
Computational Drug Discovery

M.Sc. Life Science Informatics

E-Mail: priya.kempanna@uni-muenster.de
Institute of Pharmaceutical and Medicinal Chemistry
Corrensstr. 48
48149 Münster

 

 

 

 

 

Research Topic

Fragment-based drug design has proven effective in developing new therapeutics; however, the identification of suitable starting fragments and the determination of their binding poses to the target often rely on experimental methodologies, which is often a challenge. My research aims to overcome this limitation by developing computational workflows such as molecular docking, molecular dynamics simulations, and machine learning specifically optimized for fragment-based approaches. The overarching objective is to employ these computational strategies to identify inhibitors targeting the enzyme thioredoxin reductase (TrxR) in Mycobacterium tuberculosis (Mtb).

Publications

Previous publications can be found on Google Scholar.