23rd European Symposium on Computer Aided Process Engineering

Structure Based Design of Non-Peptide Mimetics

Robert H. Herring III., J. Colin Haser, Subin Hada and Mario R. Eden,    Department of Chemical Engineering, Auburn University, AL 36849, USA

Abstract

The field of systematic structure-based drug design is becoming more promising along with the continuous developments in molecular modeling software and computational hardware. Virtual screening can be performed on vast regions of chemical space while analyzing these structures with increased detail and accuracy. The concept of utilizing small molecules, in place of proteins, that exhibit biological activity towards a given protein target, whether activating or inhibiting, is known as non-peptide mimetics. These mimetics have several advantages over ...