Analysis of SAR patterns observed within a series of common consumer drugs

CHED 1280

Fumie Koyoshi, moomin_fuumin1227@hotmail.com1, Lynn M. Everett, everetly@wesley.edu2, and Malcolm J. D'Souza, dsouzama@wesley.edu1. (1) Department of Chemistry, Wesley College, 120 N State Street, Dover, DE 19901, (2) Department of Biology, Wesley College, 120 N State Street, Dover, DE 19901
In a previous study, we looked at 75 FDA drug profiles that contained empirical data for various pharmacokinetic properties and used this information to create a pharmaceutical database with a commercially available platform called the KnowItAll® Informatics System. This computational platform contains a collection of in silico ADME/Tox predictors that could be utilized to reduce the high attrition rates in the drug discovery process although a predictor's reliability is of major concern. Now we investigate SAR properties by separating the drugs in our database into different categories on the basis of their functional groups, extracting physiological properties from the FDA drug profiles for each drug, and searching for any consistencies in physiological properties (such as plasma protein binding) among the drugs sharing the same functional group.

[Support by NIH NCRR INBRE grant number: 2 P20 RR016472-07; Travel grant to ACS Meeting provided by Bio-Rad Laboratories Informatics Division]

 

Undergraduate Research Poster Session: Medicinal Chemistry
2:00 PM-4:00 PM, Monday, April 7, 2008 Morial Convention Center -- Hall A, Poster

Division of Chemical Education

The 235th ACS National Meeting, New Orleans, LA, April 6-10, 2008