Doctoral Dissertation Themes

Chemical reactions during drug metabolism

The determination of drug metabolism is a critical step in drug development. While in silico prediction of drug metabolism is promising, it is currently limited by the frequent occurrence of false positives. The goal of this work is to improve high-throughput prediction of chemical reactions during drug metabolism. The methods will focus on machine learning and atomistic simulation.

Supervisor: Eugen Hruška, Ph.D.

Keywords: machine learning, atomistic simulation