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A Computationally Based Identification Algorithm For Estrogen Receptor Ligands: Part 1. Predicting Herα Binding Affinity, Steven P. Bradbury, V. Kamenska, P. Schmieder, G. Ankley, O. Mekenyan
A Computationally Based Identification Algorithm For Estrogen Receptor Ligands: Part 1. Predicting Herα Binding Affinity, Steven P. Bradbury, V. Kamenska, P. Schmieder, G. Ankley, O. Mekenyan
Steven P. Bradbury
The common reactivity pattern (COREPA) approach is a 3-dimensional, quantitative structure activity relationship (3-D QSAR) technique that permits identification and quantification of specific global and local stereoelectronic characteristics associated with a chemical’s biological activity. It goes beyond conventional 3-D QSAR approaches by incorporating dynamic chemical conformational flexibility in ligand-receptor interactions. The approach provides flexibility in screening chemical data sets in that it helps establish criteria for identifying false positives and false negatives, and is not dependent upon a predetermined and specified toxicophore or an alignment of conformers to a lead compound. The algorithm was recently used to screen chemical data …
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
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, …