Wilson Seminar: Dr Don Pivonka, Senior Principal Chemist, Incyte Pharmaceuticals

Monday, February 27 2012 at 5:30 PM to 6:30 PM

Location: Renfrew Hall, Room 111

The Wilson Seminar, presented by Don Pivonka, senior principal chemist, Incyte Pharmaceuticals, titled, "Integration of Vibrational Spectroscopy and Computational Chemistry in Pharmaceutical Drug Discovery," will occur Feb. 27 at 5:30 p.m. in Renfrew Hall, Room 111.

Abstract:
No comprehensive discussion of computational chemistry or vibrational spectroscopy in drug discovery can take place without an understanding of the synthetic, analytical, computational and business landscape of the modern pharmaceutical industry. With the extreme pressure on medicinal chemistry groups to deliver quality compounds on restricted time scales and with limited personnel, the role of analytical chemistry in support of these groups is also under pressure.
In this environment, successful implementation of vibrational spectroscopy mandates its application in coordination with a large range of other extremely powerful analytical technologies, including HPLC, HPLC/MS, a host of NMR techniques, x-ray crystallography, etc. No longer is the ability to solve a problem through application of a particular technique sufficient. The selected approach must now provide the most convenient, fastest and most cost effective solution if it is to remain in mainstream awareness of discovery teams.
Fortunately with these challenges comes an unprecedented opportunity for applications of vibrational spectroscopy to aid in the discovery process. One application in which vibrational spectroscopy has found success within pharmaceutical research pertains to its role in the understanding of how both the physical structure and the electronic properties of a molecule are related to its activity within a biological assay, i.e., the structure-activity relationship (SAR). In this context, vibrational spectroscopy has been developed as a tool for identification of the molecular subcomponents within a compound series, which play an active role in binding kinetics. Furthermore, vibrational spectroscopy has exhibited utility in uncovering electronic trends within both pendant functional groups and the molecular backbone scaffold which foster the binding process.
The ability of this technique to complement computational chemistry by differentiation of the electronic from geometric parameters of the ligand-receptor interaction will be specifically addressed. Finally, integration of computational chemistry and vibrational spectroscopy has led to analysis of vibrational SAR and prediction of potent compounds via calculated as opposed to experimental spectra, thus allowing evaluation of compounds prior to actual synthesis. The success of this technology opens the door to a much broader investigation of ligand-receptor interaction.