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1. 发明申请

US20130036120A1 FIELD-BASED SIMILARITY SEARCH SYSTEM AND METHOD 有权
标题翻译：基于现场的相似搜索系统和方法
公开(公告)号：US20130036120A1
公开(公告)日：2013-02-07
申请号：US13597385
申请日：2012-08-29
申请人： Michael C. Pitman , Blake G. Fitch , Hans W. Horn , Wolfgang Huber , Julia E. Rice , William C. Swope
发明人： Michael C. Pitman , Blake G. Fitch , Hans W. Horn , Wolfgang Huber , Julia E. Rice , William C. Swope
IPC分类号： G06F17/30
CPC分类号： G06F19/22 , G06F19/12 , G06F19/24 , G06F19/705
摘要： 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.
摘要翻译：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。

2. 发明申请

US20110225148A1 FIELD-BASED SIMILARITY SEARCH SYSTEM AND METHOD 有权
标题翻译：基于现场的相似搜索系统和方法
公开(公告)号：US20110225148A1
公开(公告)日：2011-09-15
申请号：US13113256
申请日：2011-05-23
申请人： Michael C. Pitman , Blake G. Fitch , Hans W. Horn , Wolfgang Huber , Julia E. Rice , William C. Swope
发明人： Michael C. Pitman , Blake G. Fitch , Hans W. Horn , Wolfgang Huber , Julia E. Rice , William C. Swope
IPC分类号： G06F17/30
CPC分类号： G06F19/22 , G06F19/12 , G06F19/24 , G06F19/705
摘要： A similarity search method includes generating a feature database which stores data pertaining to a candidate molecule, as executed by a processor of a computer, the database including a hash table having entries which are generated based on, a set of descriptors generated from conformations of fragment graphs of the candidate molecule, the fragment graphs including plural fragment nodes connected by rotatable bond edges, a specific conformation of the fragment node including a fragment of the candidate molecule, and two neighboring fragments connected by a rotatable bond at a specific dihedral angle including a fragment pair, and a context-adapted descriptor-to-key mapping which maps the set of descriptors to a set of feature keys including indices that label grid cells in discriminant space.
摘要翻译：相似搜索方法包括：生成特征数据库，其存储由计算机的处理器执行的关于候选分子的数据，所述数据库包括具有条目的散列表，所述条目是基于从片段的构象产生的描述符集合而生成的候选分子的图，包括通过可旋转接合边缘连接的多个片段节点的片段图，包括候选分子的片段的片段节点的特定构象和通过可旋转键以特定二面角连接的两个相邻片段，包括片段对以及上下文适应的描述符到对象映射，其将描述符集合映射到包括在判别空间中标记网格单元的索引的特征密钥集合。

3. 发明授权

US08014990B2 Field-based similarity search system and method 有权
标题翻译：基于场的相似搜索系统和方法
公开(公告)号：US08014990B2
公开(公告)日：2011-09-06
申请号：US12544889
申请日：2009-08-20
申请人： Michael C. Pitman , Blake G. Fitch , Hans W. Horn , Wolfgang Huber , Julia E. Rice , William C. Swope
发明人： Michael C. Pitman , Blake G. Fitch , Hans W. Horn , Wolfgang Huber , Julia E. Rice , William C. Swope
IPC分类号： G06G7/58 , G06G7/48 , G01N31/00 , G01N33/48
CPC分类号： G06F19/22 , G06F19/12 , G06F19/24 , G06F19/705
摘要： A field-based similarity search system and method includes a database for storing at least one candidate molecule, an input device for inputting a query molecule, and a processor for identifying a candidate molecule which is similar to the query molecule based on a similarity of fragment pair features.
摘要翻译：基于场的相似性搜索系统和方法包括用于存储至少一个候选分子的数据库，用于输入查询分子的输入装置，以及用于基于片段的相似性来识别类似于查询分子的候选分子的处理器配对功能。

4. 发明申请

US20100057797A1 FIELD-BASED SIMILARITY SEARCH SYSTEM AND METHOD 有权
标题翻译：基于现场的相似搜索系统和方法
公开(公告)号：US20100057797A1
公开(公告)日：2010-03-04
申请号：US12544889
申请日：2009-08-20
申请人： Michael C. Pitman , Blake G. Fitch , Hans W. Horn , Wolfgang Huber , Julia E. Rice , William C. Swope
发明人： Michael C. Pitman , Blake G. Fitch , Hans W. Horn , Wolfgang Huber , Julia E. Rice , William C. Swope
IPC分类号： G06F17/30 , G06F17/50
CPC分类号： G06F19/22 , G06F19/12 , G06F19/24 , G06F19/705
摘要： A field-based similarity search system and method includes a database for storing at least one candidate molecule, an input device for inputting a query molecule, and a processor for identifying a candidate molecule which is similar to the query molecule based on a similarity of fragment pair features.
摘要翻译：基于场的相似性搜索系统和方法包括用于存储至少一个候选分子的数据库，用于输入查询分子的输入装置，以及用于基于片段的相似性来识别类似于查询分子的候选分子的处理器配对功能。

5. 发明授权

US08321470B2 Heterogeneous multi-level extendable indexing for general purpose annotation systems 失效
标题翻译：通用注释系统的异构多级可扩展索引
公开(公告)号：US08321470B2
公开(公告)日：2012-11-27
申请号：US10600382
申请日：2003-06-20
申请人： Brian J. Cragun , Julia E. Rice , Peter M. Schwarz , William C. Swope , Hoa T. Tran
发明人： Brian J. Cragun , Julia E. Rice , Peter M. Schwarz , William C. Swope , Hoa T. Tran
IPC分类号： G06F7/00 , G06F17/30
CPC分类号： G06F17/30292 , G06F17/30067 , G06F17/30315 , G06F17/30336 , G06F17/3061 , G06F17/30864 , G06F17/30882
摘要： Methods, systems, and articles of manufacture for indexing annotations made for a variety of different type (i.e., heterogeneous) data objects are provided. A set of parameters uniquely identifying an annotated data object may be converted to an index comprising a set of index values, each corresponding to a column in a homogeneous index table. In order to accommodate the indexing of heterogeneous data objects, a mapping may be provided for each different type (or classification) of data object that may be annotated, that defines how the identifying parameters of that type will be mapped to the columns of the homogeneous index table.
摘要翻译：提供了针对各种不同类型（即异构）数据对象进行索引注释的方法，系统和制品。可以将唯一地标识注释的数据对象的一组参数转换为包括一组索引值的索引，每个索引值对应于均匀索引表中的列。为了适应异构数据对象的索引，可以为可以被注释的数据对象的每种不同类型（或分类）提供映射，其定义该类型的识别参数将如何映射到均匀的列的列索引表。

6. 发明授权

US08805622B2 Field-based similarity search system and method 有权
标题翻译：基于场的相似搜索系统和方法
公开(公告)号：US08805622B2
公开(公告)日：2014-08-12
申请号：US13597385
申请日：2012-08-29
申请人： Michael C. Pitman , Blake G. Fitch , Hans W. Horn , Wolfgang Huber , Julia E. Rice , William C. Swope
发明人： Michael C. Pitman , Blake G. Fitch , Hans W. Horn , Wolfgang Huber , Julia E. Rice , William C. Swope
IPC分类号： G01N33/48 , G01N31/00 , G06F7/60 , G06F17/10 , G06F19/22 , G06F19/12 , G06F19/24
CPC分类号： G06F19/22 , G06F19/12 , G06F19/24 , G06F19/705
摘要： 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.
摘要翻译：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。

7. 发明授权

US08793231B2 Heterogeneous multi-level extendable indexing for general purpose annotation systems 有权
标题翻译：通用注释系统的异构多级可扩展索引
公开(公告)号：US08793231B2
公开(公告)日：2014-07-29
申请号：US11833884
申请日：2007-08-03
申请人： Brian J. Cragun , Julia E. Rice , Peter M. Schwarz , William C. Swope , Hoa T. Tran
发明人： Brian J. Cragun , Julia E. Rice , Peter M. Schwarz , William C. Swope , Hoa T. Tran
IPC分类号： G06F7/00 , G06F17/30
CPC分类号： G06F17/30292 , G06F17/30067 , G06F17/30315 , G06F17/30336 , G06F17/3061 , G06F17/30864 , G06F17/30882
摘要： Methods, systems, and articles of manufacture for indexing annotations made for a variety of different type (i.e., heterogeneous) data objects are provided. A set of parameters uniquely identifying an annotated data object may be converted to an index comprising a set of index values, each corresponding to a column in a homogeneous index table. In order to accommodate the indexing of heterogeneous data objects, a mapping may be provided for each different type (or classification) of data object that may be annotated, that defines how the identifying parameters of that type will be mapped to the columns of the homogeneous index table.
摘要翻译：提供了针对各种不同类型（即异构）数据对象进行索引注释的方法，系统和制品。可以将唯一地标识注释的数据对象的一组参数转换为包括一组索引值的索引，每个索引值对应于均匀索引表中的列。为了适应异构数据对象的索引，可以为可以被注释的数据对象的每种不同类型（或分类）提供映射，其定义该类型的识别参数将如何映射到均匀的列的列索引表。

8. 发明授权

US08306755B2 Field-based similarity search system and method 有权
标题翻译：基于场的相似搜索系统和方法
公开(公告)号：US08306755B2
公开(公告)日：2012-11-06
申请号：US13113256
申请日：2011-05-23
申请人： Michael C. Pitman , Blake G. Fitch , Hans W. Horn , Wolfgang Huber , Julia E. Rice , William C. Swope
发明人： Michael C. Pitman , Blake G. Fitch , Hans W. Horn , Wolfgang Huber , Julia E. Rice , William C. Swope
IPC分类号： G01N33/48 , G01N31/00 , C12Q1/00
CPC分类号： G06F19/22 , G06F19/12 , G06F19/24 , G06F19/705
摘要： A similarity search method includes generating a feature database which stores data pertaining to a candidate molecule, as executed by a processor of a computer, the database including a hash table having entries which are generated based on, a set of descriptors generated from conformations of fragment graphs of the candidate molecule, the fragment graphs including plural fragment nodes connected by rotatable bond edges, a specific conformation of the fragment node including a fragment of the candidate molecule, and two neighboring fragments connected by a rotatable bond at a specific dihedral angle including a fragment pair, and a context-adapted descriptor-to-key mapping which maps the set of descriptors to a set of feature keys including indices that label grid cells in discriminant space.
摘要翻译：相似搜索方法包括：生成特征数据库，其存储由计算机的处理器执行的关于候选分子的数据，所述数据库包括具有条目的散列表，所述条目是基于从片段的构象产生的描述符集合而生成的候选分子的图，包括通过可旋转接合边缘连接的多个片段节点的片段图，包括候选分子的片段的片段节点的特定构象和通过可旋转键以特定二面角连接的两个相邻片段，包括片段对以及上下文适应的描述符到对象映射，其将描述符集合映射到包括在判别空间中标记网格单元的索引的特征密钥集合。

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