Bethany Kormos is an experienced computational chemist with a demonstrated history of drug candidate discovery for neuroscience and internal medicine targets in the pharmaceutical industry. She is a strong research professional skilled in using computational chemistry and molecular modeling approaches to drive small molecule drug design quickly and efficiently, including molecular dynamics (MD) simulations, quantum mechanics (QM) calculations, molecular modeling, ligand design, docking, homology modeling, potency prediction, virtual screening and cheminformatics. She has expertise with a wide variety of target classes, including kinases and GPCRs.
Using Computational Chemistry to Drive Drug Design: A Perspective from the Pharmaceutical Industry
Computational chemistry is an integral part of the small-molecule drug discovery process in the pharmaceutical and biotechnology industries. In the early stages of drug discovery, a wide variety of computational chemistry approaches are used to design and prioritize new compounds for projects. Using the LRRK2 project for Parkinson’s Disease as an example, I will highlight how different computational chemistry methods may be used to drive the design of new drugs by generating new chemical matter (ligand-based virtual screening), prioritizing compounds for synthesis (physicochemical properties, potency prediction) and solving problems encountered along the way (homology modeling, molecular dynamics simulations).
- J. L. Henderson, B. L. Kormos, M. M. Hayward, K. J. Coffman, J. Jasti, R. G. Kurumbail, T. T. Wager, P. R. Verhoest, G. S. Noell, Y. Chen, E. Needle, Z. Berger, S. J. Steyn, C. Houle, W. D. Hirst, P. Galatsis. Delivery of preclinical profiling of 3-[4-(Morpholin-4-yl)-7 H-pyrrolo[2,3-d]pyrimidin-5- yl]benzonitrile (PF-06447475), a highly potent, selective, brain penetrant, and in vivo active LRRK2 kinase inhibitor. Journal of Medicinal Chemistry, 2015, 58, 419.
- W. A. Warr. A CADD-alog of strategies in pharma. Journal of Computer-Aided Molecular Design,2017, 31, 245.