MS5 A general interface to ADME and search results


Matthew J. Walker1, Richard D. Hull2, Suresh B. Singh3, Robert P. Sheridan4, and J. Christopher Culberson4. (1) Molecular Systems, Merck Research Laboratories, 126 E. Lincoln Ave., RY50SW-100, Rahway, NJ 07065, (2) Axontologic, Inc, 2646 Windsorgate Lane, Suite 200, Orlando, FL 32828, (3) Concurrent Pharmaceuticals, 502 West Office Center Drive, Fort Washington, PA 19034, (4) Molecular Systems, Merck & Co, 126 E. Lincoln Ave., RY50SW-100, Rahway, NJ 07065
The Pharmaceutical industry is under significant pressure to produce more and more medicines while at the same time reducing costs to the patient. This translates to pressure on scientists to decrease the time and expense of the research and development process. As a result, modelers are continually looking for new ways to produce and consume information about chemical entities. To this end the MS5 tool was originally developed to facilitate structural similarity searching by providing an integrated environment and a similar look-and-feel to several searching methods. As new workflows emerged, this tool was expanded and now covers ADME property lookup and prediction, site of metabolism prediction and Lipinski inspired filtration. Implementation of the MS5 web tool, as well as prospects for its future development are herein discussed.

Emerging Technologies in Chemical Information
1:25 PM-5:00 PM, Sunday, August 22, 2004 Pennsylvania Convention Center -- 107B, Oral

8:00 PM-10:00 PM, Monday, August 23, 2004 Pennsylvania Convention Center -- Hall D, Sci-Mix

Division of Chemical Information

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