CINF 43

Application of the Modular Chemical Descriptor Language (MCDL) methodology to SAR and QSAR in prostate cancer chemotherapy

Michael N. Burnett and Andrei A. Gakh, gakhaa@ornl.gov, Oak Ridge National Laboratory, Oak Ridge, TN 37831-6242

In the Modular Chemical Descriptor Language (MCDL), the atomic composition of a molecule is specified with structural fragments, each consisting of a nonterminal atom and all terminal atoms attached to it. For example, the MCDL composition module of 2-bromobutane is CBrH;CHH;2CHHH, which shows there are three different structural fragments. In a study of how MCDL structure fragments containing halogen versus hydrogen might contribute to biological activity, a Free-Wilson analysis was performed on 200-300 literature examples of compounds studied for potential use in cancer chemotherapy. The results of this study will be presented and compared with SAR and QSAR results taken from the literature on the effects of halogenated fragments. This research was supported by the Global IPP program. Oak Ridge National Laboratory is managed by UT-Battelle, LLC, under contract DE-AC05-00OR22725 for the U.S. Department of Energy. This paper is a contribution from the Discovery Chemistry Project.