New Computational Tools for Designing Compounds Active Against Biological Macromolecules
July 16, 2019 - 4:00pm to 5:00pm
Howey School of Physics
Illinois Institute of Technology
Most pharmaceuticals are small organic molecules that work via noncovalent interactions with biological macromolecules. Although drugs have saved or improved countless lives, drug discovery remains an inexact science that involves much trial and error. My research group has been developing computer modeling tools to quickly characterize noncovalent protein-ligand interactions. Most of our tools are based on implicit ligand theory, a theoretical framework that I derived to predict how tightly molecules bind and how they influence the population of conformations accessed by their targets.
We have established that our methods are able to reproduce results of more computationally expensive approaches. We are working on making them more efficient and feasible to use with large libraries of chemical compounds. We have also advanced the theory of end-point binding free energy methods, in which binding affinity is predicted based on molecular simulations of the bound complex.