Past Event: Oden Institute Seminar

Drug Discovery with Computers

Jeremy Smith, Governor’s Chair Professor, BCMB Director, University of Tennessee, ORNL Center for Molecular Biophysics

Abstract

The availability of large numbers of 3D protein structures means that structure-based computation can take center stage in drug discovery efforts. We show how computational drug design protocols benefit considerably from a dynamic, rather than just a static, description of the protein to be modulated. We describe how taking these motions into account in virtual high-throughput screening has led to the discovery of lead compounds for a variety of diseases.