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专利名称：Method and system for artificial intelligence
directed lead discovery though multi-domain agglomerative clustering
发明人：John D. MacCuish,Christodoulos A. Nicolaou申请号：US09549746申请日：20000414公开号：US06625585B1公开日：20030923
专利附图：
摘要：A system for helping a chemist to identify pharmacophoric mechanisms, basedon a set of input data representing many chemical compounds. Given an input data set
defining for each compound a feature characteristic and an activity characteristic, acomputer agglomeratively clusters representations of the molecules based on theirfeature characteristics. The result of this process is a multi-domain pyramid structure,made up of a number of nodes each representing one or more molecules. For each node,the computer identifies a representative feature set (such as a largest substructurecommon among the molecules in the node) and a representative activity level (such as anaverage of the activity levels of the molecules in the node). The computer then providesas output to a chemist a description of all or part of the pyramid. This process thusconverts a large set of raw data into an understandable and commercially useful form,which can assist the chemist in developing beneficial new pharmaceuticals.
申请人：BIOREASON, INC.
代理机构：McDonnell Boehnen Hulbert & Berghoff
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