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New Developments In A Hazard Identification Algorithm For Hormone Receptor Ligands, Steven P. Bradbury, Ovanes Mekenyan, Nina Nikolova, Stoyan Karabunarliev, Gerald T. Ankley, Bjorn Hansen

Steven P. Bradbury

Recently we described the Common REactivity PAttern (COREPA) technique to screen data sets of diverse structures for their ability to serve as ligands for steroid hormone receptors [1]. The approach identi®es and quanti®es similar global and local stereoelectronic characteristics associated with active ligands through a comparison of energeticallyreasonable conformer distributions for selected descriptors. For each stereoelectronic descriptor selected, discrete conformer distributions from a training set of ligands are evaluated and parameter ranges common for conformers from all the chemicals in the training set are identi®ed. The use of discrete partitions of parameter ranges to de®ne common reactivity patterns can, however, …