Compound optimization tools: Designed by the scientists for the scientists


Uwe Geissler, LION bioscience AG, Waldhofer Str. 98, Heidelberg, D-69123, Germany and Manish Sud, LION bioscience Inc, 6125 Nancy Ridge Drive, Suite 118, San Diego, CA 92121.
During compound optimization stage of a discovery cycle, the bench scientists are mainly interested in not only figuring out the key structural features responsible for activity, selectivity, and favorable ADME properties but also what structural changes need be made to improve these characteristics. In order to address these questions, a variety of search and analysis methodologies, along with visualization tools for structural and numerical data, are routinely deployed at the desktops. Unless these tools are easy-to-use and address relevant questions, the bench scientists are seldom interested in using them. In collaboration with an external customer, we have developed a compound optimization tools environment which provides easy-to-use search, analysis and visualization capabilities. Additionally, compute services framework is also available for deploying any internal or third party applications. Interactive visualization and analysis capabilities include: chemistry centric spreadsheet, 2D/3D scatter plots, profile and multi series plots, and 2D/3D histograms, similarity searching, clustering, R-group deconvolution, molecular descriptors calculation, and others. We present an example of using these tools to address various questions which come up during compound optimization.

General Papers
2:30 PM-5:00 PM, Thursday, August 26, 2004 Pennsylvania Convention Center -- 110A&B, Oral

Division of Chemical Information

The 228th ACS National Meeting, in Philadelphia, PA, August 22-26, 2004