Method of identifying candidate molecules
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United States of America Patent
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Apr 27, 2004
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app pub date -
Oct 20, 2000
filing date -
Oct 21, 1999
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Abstract
A method of identifying candidate molecules expected to be biologically active comprises the following steps: Creating a set consisting of different molecules; to each of said molecules of said set, assigning a descriptor representing a predetermined number of molecular properties; mapping said set of molecules onto points of a two-dimensional grid with regard to a predetermined similarity relation of the respective assigned descriptors such that the grid distance between grid points of two molecules is a measure for the similarity of said two molecule descriptors; forming a three-dimensional surface over said grid of molecules, said surface representing the distribution of biological activity of the molecules on the grid approximatively according to a predetermined quality criterion; selecting from said three-dimensional surface candidate molecules satisfying a predetermined criterion with respect to their biological activity.
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