Chemistry Commons^™

Computer Aided Design: Targeting The Pac1r For Novel Therapeutics And Investigating Biologically Relevant Materials, Kyle Thomas Mckay

Graduate College Dissertations and Theses

Computer aided drug design, a collection of computational methodologies including structure and ligand based drug design, has emerged as an efficient and accurate way to expedite the drug discovery process. Structure based drug design — methods which rely on the 3-dimensional structural information of biological targets — are of particular interest to chemists. Unfortunately, structural information can be difficult to obtain, and this can limit the usefulness of these methodologies. New methodologies and workflows, which are less reliant on difficult to obtain structural information are needed to fill in the gaps and push the drug development process forward. The first …