Katrina Lexa

Scientist, Denali Therapeutics

Katrina Lexa

Scientist, Denali Therapeutics


Katrina Lexa became interested in computational chemistry as an undergraduate at Hamilton College, working with Prof. George C. Shields. She received her PhD in Medicinal Chemistry from the University of Michigan with Prof. Heather Carlson, then went on to perform postdoctoral research with Prof. Matt Jacobson at the University of California San Francisco supported by an NIH Ruth L. Kirschstein Individual National Research Service Award. After her postdoc, Katrina joined Merck as a modeler within the new Chemical Biotechnology department. As part of Modeling and Informatics, Katrina’s research centered around structure and ligand-based design in Process and Discovery Chemistry.

In 2017, Katrina joined Denali Therapeutics, where she contributes to efforts to develop breakthrough therapies for neurodegenerative diseases through the application of modeling and informatics. 

Structure-Based Design in Drug Discovery and Process Chemistry

Structure-based design has become a critical tool for performing drug discovery and development research. Computational approaches require fewer resources and less time than lab-based methods, while providing insight into the structural basis for activity (or lack thereof). A key function of these structure-based approaches is to enable early go/no-go decision-making and avoid costly failures later in development. This is true in both medicinal and process chemistry design programs. I will discuss several practical examples of how structure-based design can advance discovery and process chemistry.

Recommended Reading:

A Real-World Perspective on Molecular Design
Bernd Kuhn et al.
J. Med. Chem., 2016, 59 (9), pp 4087–4102

Systematic Approach to Conformational Sampling for Assigning Absolute Configuration Using Vibrational Circular Dichroism
Edward C. Sherer et al.
J. Med. Chem., 2014, 57, pp 477–494

Interrogating Selectivity in Catalysis using Molecular Vibrations
Anat Milo, Elizabeth N. Bess & Matthew S. Sigman
Nature 2014, 507, 210–214

Modeling a Crowdsourced Definition of Molecular Complexity
Robert P. Sheridan et al.
J. Chem. Inf. Model., 2014, 54 (6), pp 1604–1616

A Multifunctional Catalyst that Stereoselectively Assembles Prodrugs
Daniel A. DiRocco*, Yining Ji, Edward C. Sherer, Artis Klapars, Mikhail Reibarkh, James Dropinski, Rose Mathew, Peter Maligres, Alan M. Hyde, John Limanto, Andrew Brunskill, Rebecca T. Ruck, Louis-Charles Campeau, Ian W. Davies
Science 2017,  356, 426-430
DOI: 10.1126/science.aam7936

All session by Katrina Lexa

Keynote Talk VI

11:20 -12:20
Burgiss Theatre