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    Method of performing three-dimensional molecular superposition and similarity searches in databases of flexible molecules
    1.
    发明授权
    Method of performing three-dimensional molecular superposition and similarity searches in databases of flexible molecules 有权
    在柔性分子数据库中执行三维分子叠加和相似性检索的方法

    公开(公告)号：US07672791B2

    公开(公告)日：2010-03-02

    申请号：US10462056

    申请日：2003-06-13

    申请人： Hans Werner Horn ,  Andreas Kraemer ,  Julia Elizabeth Rice

    发明人： Hans Werner Horn ,  Andreas Kraemer ,  Julia Elizabeth Rice

    IPC分类号： G06F17/00 ,  G06G7/58

    CPC分类号： G06F19/705

    摘要： The virtual screening of a database of molecules is based on explicit three-dimensional molecular superpositions. The torsional flexibility of the database molecules is taken fully into account, and an arbitrary number of conformation-dependent molecular features may be considered. A fragmentation-reassembly approach is utilized, which allows for an efficient sampling of the conformational space. A fast clique-based pattern-matching algorithm generates alignments of pairs of adjacent molecular fragments on the (rigid) query molecule that are subsequently reassembled to complete database molecules. Using conventional molecular features (hydrogen bond donors and acceptors, charges, and hydrophobic groups), it is possible to rapidly produce accurate alignments of medium-sized drug-like molecules. Examples with a test database containing a diverse set of 1780 drug-like molecules (including all conformers) show that average query processing times of the order of 0.1 seconds per molecule can be achieved on a PC, depending on the size of the query molecule.

    摘要翻译： 分子数据库的虚拟筛选基于显式的三维分子叠加。 充分考虑数据库分子的扭转灵活性，并且可以考虑任意数量的构象依赖性分子特征。 利用碎片重组方法，可以对构象空间进行有效的采样。 基于快速基于组合的模式匹配算法产生对（刚性）查询分子上的相邻分子片段对的比对，随后重新组装以完成数据库分子。 使用常规分子特征（氢键供体和受体，电荷和疏水基团），可以快速产生中等大小的药物样分子的精确对准。 包含1780种药物样分子（包括所有构象异构体）的测试数据库的示例显示，根据查询分子的大小，可以在PC上实现每分子0.1秒的平均查询处​​理时间。

    Method and system for organizing an annotation structure and for querying data and annotations
    2.
    发明授权
    Method and system for organizing an annotation structure and for querying data and annotations 有权
    组织注释结构和查询数据和注释的方法和系统

    公开(公告)号：US06519603B1

    公开(公告)日：2003-02-11

    申请号：US09429550

    申请日：1999-10-28

    申请人： Alan Ronald Bays ,  Laura Myers Haas ,  Hans Werner Horn ,  Julia Elizabeth Rice ,  Peter Martin Schwarz ,  William Clarence Swope

    发明人： Alan Ronald Bays ,  Laura Myers Haas ,  Hans Werner Horn ,  Julia Elizabeth Rice ,  Peter Martin Schwarz ,  William Clarence Swope

    IPC分类号： G06F1730

    CPC分类号： G06F17/3061 ,  G06F17/241 ,  G06F17/30997 ,  Y10S707/99943

    摘要： A method and apparatus for capturing annotations about database material in a way that allows queries with conditions or predicates on both the database material and the annotations. Database material may be text, computer programs, graphics, audio, spreadsheets, or any other material which may be stored and indexed. Database material may be in one or multiple sources, and annotations may be stored together with the original material or in a separate store. Annotations can be used to capture information such as additional facts about the database material, the opinions and judgments of experts about the database material, and/or links to other related material. Annotations may be captured in a structured form to enhance queryability and semantic interpretation.

    摘要翻译： 一种用于以允许具有数据库材料和注释上的条件或谓词的查询的方式捕获关于数据库材料的注释的方法和装置。 数据库材料可以是文本，计算机程序，图形，音频，电子表格或可以存储和索引的任何其他材料。 数据库资料可以在一个或多个来源中，注释可以与原始资料一起存储，也可以存储在单独的商店中。 可以使用注释来获取信息，例如关于数据库材料的其他事实，专家对数据库材料的意见和判断，和/或与其他相关材料的链接。 可以以结构化形式捕获注释，以增强可查询性和语义解释。

    Methods of ring opening polymerization and catalysts therefor
    3.
    发明授权
    Methods of ring opening polymerization and catalysts therefor 有权
    开环聚合方法及其催化剂

    公开(公告)号：US08507640B2

    公开(公告)日：2013-08-13

    申请号：US12859336

    申请日：2010-08-19

    申请人： Daniel Joseph Coady ,  Kazuki Fukushima ,  James Lupton Hedrick ,  Hans Werner Horn ,  Julia Elizabeth Rice

    发明人： Daniel Joseph Coady ,  Kazuki Fukushima ,  James Lupton Hedrick ,  Hans Werner Horn ,  Julia Elizabeth Rice

    IPC分类号： C07D245/00 ,  C08G63/00

    CPC分类号： C08G63/823 ,  C08G64/38 ,  C08G75/28

    摘要： A salt catalyst comprises an ionic complex of i) a nitrogen base comprising one or more guanidine and/or amidine functional groups, and ii) an oxoacid comprising one or more active acid groups, the active acid groups independently comprising a carbonyl group (C═O), sulfoxide group (S═O), and/or a phosphonyl group (P═O) bonded to one or more active hydroxy groups; wherein a ratio of moles of the active hydroxy groups to moles of the guanidine and/or amidine functional groups is greater than 0 and less than 2.0. The salt catalysts are capable of catalyzing ring opening polymerization of cyclic carbonyl compounds.

    摘要翻译： 盐催化剂包括i）包含一个或多个胍和/或脒官能团的氮碱的离子络合物，和ii）包含一个或多个活性酸基团的含氧酸，所述活性酸基团独立地包含羰基（C = O），亚砜基（S = O）和/或与一个或多个活性羟基键合的膦酰基（P = O）; 其中所述活性羟基的摩尔数与所述胍和/或脒官能团的摩尔数之比大于0且小于2.0。 盐催化剂能够催化环羰基化合物的开环聚合。

    System for annotating a data object by creating an interface based on a selected annotation structure
    6.
    发明授权
    System for annotating a data object by creating an interface based on a selected annotation structure 有权
    通过基于所选注释结构创建接口来注释数据对象的系统

    公开(公告)号：US08327260B2

    公开(公告)日：2012-12-04

    申请号：US11325371

    申请日：2006-01-03

    申请人： Alan Ronald Bays ,  Laura Myers Haas ,  Hans Werner Horn ,  Julia Elizabeth Rice ,  Peter Martin Schwarz ,  William Clarence Swope

    发明人： Alan Ronald Bays ,  Laura Myers Haas ,  Hans Werner Horn ,  Julia Elizabeth Rice ,  Peter Martin Schwarz ,  William Clarence Swope

    IPC分类号： G06F17/00

    CPC分类号： G06F17/3061 ,  G06F17/241 ,  G06F17/30997 ,  Y10S707/99943

    摘要： A method and apparatus for capturing annotations about database material in a way that allows queries with conditions or predicates on both the database material and the annotations. Database material may be text, computer programs, graphics, audio, spreadsheets, or any other material which may be stored and indexed. Database material may be in one or multiple sources, and annotations may be stored together with the original material or in a separate store. Annotations can be used to capture information such as additional facts about the database material, the opinions and judgments of experts about the database material, and/or links to other related material. Annotations may be captured in a structured form to enhance queryability and semantic interpretation.

    摘要翻译： 一种用于以允许具有数据库材料和注释上的条件或谓词的查询的方式捕获关于数据库材料的注释的方法和装置。 数据库材料可以是文本，计算机程序，图形，音频，电子表格或可以存储和索引的任何其他材料。 数据库资料可以在一个或多个来源中，注释可以与原始资料一起存储，也可以存储在单独的商店中。 可以使用注释来获取信息，例如关于数据库材料的其他事实，专家对数据库材料的意见和判断，和/或与其他相关材料的链接。 可以以结构化形式捕获注释，以增强可查询性和语义解释。

    METHODS OF RING OPENING POLYMERIZATION AND CATALYSTS THEREFOR
    7.
    发明申请
    METHODS OF RING OPENING POLYMERIZATION AND CATALYSTS THEREFOR 有权
    环形聚合方法及其催化剂

    公开(公告)号：US20120046437A1

    公开(公告)日：2012-02-23

    申请号：US12859336

    申请日：2010-08-19

    申请人： Daniel Joseph Coady ,  Kazuki Fukushima ,  James Lupton Hedrick ,  Hans Werner Horn ,  Julia Elizabeth Rice

    发明人： Daniel Joseph Coady ,  Kazuki Fukushima ,  James Lupton Hedrick ,  Hans Werner Horn ,  Julia Elizabeth Rice

    IPC分类号： C07D245/00 ,  C08G63/08

    CPC分类号： C08G63/823 ,  C08G64/38 ,  C08G75/28

    摘要： A salt catalyst comprises an ionic complex of i) a nitrogen base comprising one or more guanidine and/or amidine functional groups, and ii) an oxoacid comprising one or more active acid groups, the active acid groups independently comprising a carbonyl group (C═O), sulfoxide group (S═O), and/or a phosphonyl group (P═O) bonded to one or more active hydroxy groups; wherein a ratio of moles of the active hydroxy groups to moles of the guanidine and/or amidine functional groups is greater than 0 and less than 2.0. The salt catalysts are capable of catalyzing ring opening polymerization of cyclic carbonyl compounds.

    摘要翻译： 盐催化剂包含i）包含一个或多个胍和/或脒官能团的氮碱的离子络合物，和ii）包含一个或多个活性酸基团的含氧酸，所述活性酸基团独立地包含羰基（C = O），亚砜基（S = O）和/或与一个或多个活性羟基键合的膦酰基（P = O）; 其中所述活性羟基的摩尔数与所述胍和/或脒官能团的摩尔数之比大于0且小于2.0。 盐催化剂能够催化环羰基化合物的开环聚合。

    Computer-based method for finding similar objects using a taxonomy
    9.
    发明授权
    Computer-based method for finding similar objects using a taxonomy 失效
    使用分类法查找类似对象的基于计算机的方法

    公开(公告)号：US07533096B2

    公开(公告)日：2009-05-12

    申请号：US11457069

    申请日：2006-07-12

    申请人： Julia Elizabeth Rice ,  Peter Schwarz ,  Yu Deng

    发明人： Julia Elizabeth Rice ,  Peter Schwarz ,  Yu Deng

    IPC分类号： G06F17/30

    CPC分类号： G06F17/30979 ,  Y10S707/99936 ,  Y10S707/99937 ,  Y10S707/99942

    摘要： A generalized axiomatic definition of information-theoretic similarity is provided for taxonomies that are structured as directed acyclic graph form which multiple terns may be used to describe an object. The definition is adaptable in the presence of ambiguity, as introduced by an evolving taxonomy or classifiers with imperfect knowledge, and two new similarity measures are introduced based on the definitions. A pragmatic implementation is also provided for similarity measures that arc tightly integrated with an object-relational database and scales to large taxonomies and large datasets.

    摘要翻译： 提供了信息理论相似性的广义公理定义，用于分类法，其被构造为有向无环图，其可以使用多个元素来描述对象。 该定义在存在歧义的情况下是适应性的，由不断变化的分类法引入或具有不完全知识的分类器，并且基于定义引入了两种新的相似性度量。 还提供了与对象关系数据库紧密集成的相似性度量的实用性实现，并扩展到大型分类法和大型数据集。