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    • 3. 发明申请
    • FIELD-BASED SIMILARITY SEARCH SYSTEM AND METHOD
    • 基于现场的相似搜索系统和方法
    • US20130036120A1
    • 2013-02-07
    • US13597385
    • 2012-08-29
    • Michael C. PitmanBlake G. FitchHans W. HornWolfgang HuberJulia E. RiceWilliam C. Swope
    • Michael C. PitmanBlake G. FitchHans W. HornWolfgang HuberJulia E. RiceWilliam C. Swope
    • G06F17/30
    • G06F19/22G06F19/12G06F19/24G06F19/705
    • A field-based similarity search system includes an input device which inputs a query molecule, and a processor which partitions a conformational space of the query molecule into a fragment graph including an acyclic graph including plural fragment nodes connected by rotatable bond edges, computes a property field on fragment pairs of fragments of the query molecule from the fragment graph, the property field including a local approximation of a property field of the query molecule, constructs a set of features of the fragment pairs based on the property field, the features including a set of local, rotationally invariant, and moment-based descriptors generated from all conformations of the fragment graph of the query molecule, and weights the descriptors according to importance as perceived from a training set of descriptors to generate a context-adapted descriptor-to-key mapping which maps the set of descriptors to a set of feature keys.
    • 基于场的相似性搜索系统包括输入查询分子的输入装置和将查询分子的构象空间分割成片段图的处理器,该片段图包括包括通过可旋转键合边缘连接的多个片段节点的非循环图,计算属性 包括查询分子的属性字段的局部近似的属性字段基于属性字段构建片段对的一组特征,其特征包括: 由查询分子的片段图的所有构象产生的局部,旋转不变和基于时刻的描述符集合,并且根据从描述符的训练集所感知的重要性对描述符进行加权,以生成上下文适应的描述符 - 键映射,其将描述符集合映射到一组特征密钥。