Keynote Talk VI

22 Jul 2017

11:20 -12:20

Burgiss Theatre

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