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NJIT Mathematical Biology Seminar

Tuesday, April 25, 2006, 4:00 pm
Cullimore Hall 611
New Jersey Institute of Technology

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Mathematical Modeling of Drugs to Treat Cocaine Abuse

Carol Venanzi

Department of Chemistry & Environmental Science
New Jersey Institute of Technology

Analysis of large, flexible, drug-like molecules is complicated by the fact that these molecules can take on a wide range of closely-related conformations. The first step in the analysis of such a molecule is to classify the conformers into groups. This cannot be done by inspection since the presence of multiple rotatable bonds produces a "continuum" of conformations, rather than a discrete set. We explore several approaches to classification, such as hierarchical and fuzzy clustering, and singular value decomposition. We compare these techniques in classification of a dataset of over 700 molecular conformations. We then use representative conformations taken from each of these groups in pharmacophore modeling to elucidate the molecular properties required of a drug useful in the treatment of cocaine abuse.