Selection method for pharmacologically active compounds

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364497, 364499, 364578, G06F 1711

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active

055008070

ABSTRACT:
The present invention provides a predictive method for selecting organic compounds having useful pharmaceutical activity in a mammal. The method uses volume areas of similar molecules. When specific substituents of the test compound file predetermined volumes, the compound is subject to a binding assay. Only when the binding assay is positive, is the experimental compound recommended for further pharmaceutical evaluation. Example compounds are derivatives of 4-substituted 2,6-diiodophenols of the structure: ##STR1## where R.sup.1 and R.sup.2 are defined as aliphatic or substituted aliphatic moieties or aromatic or substituted aromatic moieties. Useful structures are described. The compounds have useful pharmaceutical properties to treat conditions in a human being, including hyperthyroidism, angina pectoris, arrythmia, and the like.

REFERENCES:
patent: 4982338 (1991-01-01), Fujita
S. E. Jakes et al., "Pharmacophoric Pattern Matching in Files of 3D Chemical Structures: Evaluation of Search Performance", Department of Information Studies, University of Sheffield, vol. 5, #1, pp. 41-48 (Mar. 1987).
S. E. Jakes et al., "Pharmacophoric Pattern Matching in Files of 3D Chemical Structures: Selection of Interatomic Distance Screens", Department of Information Studies, University of Sheffield, vol. 4, #1, pp 12-20 (Mar. 1986).
Robert P. Sheridan et al., "3DSearch: A System for Three-Dimensional Substructure Searching", Journal of Chemical Information and Computer Science, vol. 29, pp. 255-260 (1989).
Mark G. Bures et al., "The Discovery of Novel Auxin Transport Inhibitors by Molecular Modeling and Three-Dimensional Pattern Analysis", Journal of Computer-Aided Molecular Design, vol. 5, pp. 323-334 (1991).
Research News, "Cancer Research: Novel Anticancer Agents Move Closer to Reality", Science, vol. 260, p. 1877 (Jun. 25, 1993).

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