Jonathan Pletzer-Zelgert

Research Project

Establishment and evaluation of protein flexibility in pose predictions by molecular docking

Molecular docking algorithms that predict the binding of small drug-like molecules to proteins have great relevance in computational drug design. While current methods predict correct poses well when the binding pocket conformation is maintained during the binding event, binding that involves rearrangements within protein side chains or the backbone is difficult to predict. The goal of this research project is to develop methods to incorporate side-chain flexibility into the optimization of poses, thereby increasing the accuracy of current docking algorithms.