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United States Patent Application

View the Complete Application at the US Patent & Trademark Office
Oak Ridge National Laboratory - Visit the Partnerships Directorate Website
A system (100) and method (800) to predict toxicological effects of molecules is provided. The method can include obtaining (802) a three-dimensional (3-D) structure of a molecule from a database, transforming (804) the 3-D structure to a one-dimensional (1-D) geometrical representation using a combination of a molecular transform (114) and wavelet transform (115), computing a topology and electronic structure of the molecule via topological indices, and generating a feature vector (500) comprising the 1-D geometrical representation (510), and the topology and the electronic structure (520). The system can predict at least one among metabolic processes, modes of action, hepatotoxicity, and neurotoxicity.
Lu, Po-Yung (Oak Ridge, TN), Sumpter, Bobby G. (Knoxville, TN), Wassom, John S. (Rockwood, TN), Martin, Sheryl A. (Louisville, TN), Piotrowski, Pamela L. (Annapolis, MD), Noid, Donald W. (Marshall, IA)
UT-Battelle, LLC (Oak Ridge TN)
11/ 779,186
July 17, 2007
STATEMENT REGARDING FEDERALLY SPONSORED RESEARCH OR DEVELOPMENT [0001] The United States Government has rights in this invention pursuant to Contract No. DE-AC05-00OR22725 between the United States Department of Energy and UT-Battelle, LLC.