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    • 2. 发明申请
    • SYSTEM FOR THE EFFICIENT DISCOVERY OF NEW THERAPEUTIC DRUGS
    • 新治疗药物有效发现的系统
    • US20140171332A1
    • 2014-06-19
    • US14098404
    • 2013-12-05
    • Alan H. KatzPhilip J. Farrelly
    • Alan H. KatzPhilip J. Farrelly
    • G06F19/00
    • G16C20/60G16B35/00G16C20/50Y02A90/26
    • The invention provides for carrying out 3-dimensional similarity searching by comparing a probe molecule to each member of a 3-dimensional database. The probe molecule is overlapped with each member of a database of molecules and then the database molecule is rotated and translates until its similarity with the probe molecule is maximized. The system can contain ten different scoring functions to rate the similarity between the two molecules. Each function employs different molecular features when scoring a particular comparison. Some methods are based on the relative shape of the two molecules, and some are based on the overlap of key atoms such as oxygen, nitrogen, sulfur, and/or halogens.
    • 本发明提供了通过将探针分子与三维数据库的每个成员进行比较来进行三维相似性搜索。 探针分子与分子数据库的每个成员重叠,然后数据库分子被旋转和平移,直到其与探针分子的相似性最大化。 该系统可以包含十个不同的评分函数来评估两个分子之间的相似性。 每个功能在划分特定比较时采用不同的分子特征。 一些方法基于两个分子的相对形状,一些方法基于诸如氧,氮,硫和/或卤素的关键原子的重叠。