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A COMPUTATIONALLY BASED IDENTIFICATION ALGORITHM FOR ESTROGEN RECEPTOR LIGANDS: PART 2. EVALUATION OF A HERA BINDING AFFINITY MODEL
Citation:
Bradbury, S P., V. Kamenska, P. K. Schmieder, G T. Ankley, AND O. G. Mekenyan. A COMPUTATIONALLY BASED IDENTIFICATION ALGORITHM FOR ESTROGEN RECEPTOR LIGANDS: PART 2. EVALUATION OF A HERA BINDING AFFINITY MODEL. TOXICOLOGICAL SCIENCES. Society of Toxicology, RESTON, VA, 58:270-281, (2000).
Description:
The common reactivity pattern (CORE{A) 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. Using the results of this analysis, an exploratory expert system was developed for use in ranking relative ER binding affinity potential for large chemical data sets.