Pharmaceutically intuitive chemical space visualization: Enabling the discovery of structural relationships and associated biologically relevant properties between substances

CINF 77

Anthony J. Trippe, atrippe@cas.org, Chemical Abstracts Service, 2540 Olentangy River Road, Columbus, OH 43202-1505
This presentation will demonstrate new developments in pharmaceutically intuitive methods for visualizing chemical space by organizing and clustering large numbers of chemical substances. In addition, data mining experiments to provide individual bioactivity profiles to substances will also be discussed. These two activities will be brought together by way of a pharmaceutical industry case study to demonstrate how the combination can provide immediate and unique insight into a related substance collection.
 

Advanced Mining and Use of Life Science Information
8:25 AM-12:00 PM, Wednesday, March 28, 2007 McCormick Place North -- Room N134, Level 1, Oral

Division of Chemical Information

The 233rd ACS National Meeting, Chicago, IL, March 25-29, 2007