Exploring structure-activity (SAR) or structure-property (SPR) relationships with vibrational circular dichroism (VCD) and multivariate data analysis

ANYL 98

Yanan He, hey3@wyeth.com, Chemical and Screening Sciences, Wyeth Research, 500 Arcola Rd, Collegeville, PA 19426 and Oliver McConnell, Discovery Analytical Chemistry, Chemical and Screening Sciences, Wyeth Research, 500 Arcola Road, Collegeville, PA 19426.
Vibrational circular dichroism (VCD) has become a powerful tool for the absolute stereochemistry determination of chiral molecules. The sensitivity of VCD to the (three-dimensional) conformations of chiral molecules potentially makes it an ideal tool to be used in conjunction with commercially available multivariate data analysis software to understand structure-activity (SAR) or structure-property (SPR) relationships of potential drug leads. In the current study, VCD spectra of selected chiral molecules ranging from non-biologically active to biologically active were measured and multivariate data analysis carried out. The correlations between the VCD features and drug properties will be presented.
 

General Papers
7:00 PM-9:00 PM, Sunday, 10 September 2006 Moscone Center -- Hall D, Poster

Division of Analytical Chemistry

The 232nd ACS National Meeting, San Francisco, CA, September 10-14, 2006