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1. 发明申请

WO2003044219A1 METHOD OF FLEXIBLY GENERATING DIVERSE REACTION CHEMISTRIES 审中-公开
标题翻译：灵活生成多元反应化学化学的方法
公开(公告)号：WO2003044219A1
公开(公告)日：2003-05-30
申请号：PCT/US2002/037190
申请日：2002-11-19
申请人： LIBRARIA, INC. , BUNIN, Barry, A. , POWERS, Timothy, S. , MORALES, Guillermo, Antonio , SCHURER, Stephan, C. , MUSKAL, Steve, M. , SAUNDERS, Oliver, L.
发明人： BUNIN, Barry, A. , POWERS, Timothy, S. , MORALES, Guillermo, Antonio , SCHURER, Stephan, C. , MUSKAL, Steve, M. , SAUNDERS, Oliver, L.
IPC分类号： C12Q1/00
CPC分类号： G06F19/702 , C40B50/02 , G06F19/709
摘要： Computational tools automatically suggest/generate diverse reaction sets for particular precursors, classes of precursors, or different reaction chemistries. This is accomplished by automatically generating a group of reaction chemistries for a particular precursor or class of precursors. Some of the reactions and/or products may be produced without reliance on reactions and products reported in available references.
摘要翻译：计算工具自动建议/生成特定前体，前体类别或不同反应化学物质的各种反应组。这是通过自动生成一组用于特定前体或一类前体的反应化学物质来实现的。一些反应和/或产物可以在不依赖可用参考文献中报道的反应和产物的情况下生产。

2. 发明申请

WO2003046799A1 CHEMISTRY RESOURCE DATABASE 审中-公开
标题翻译：化学资源数据库
公开(公告)号：WO2003046799A1
公开(公告)日：2003-06-05
申请号：PCT/US2002/037415
申请日：2002-11-18
申请人： LIBRARIA, INC. , BUNIN, Barry, A. , SCHURER, Stephan, C. , MUSKAL, Steve, M.
发明人： BUNIN, Barry, A. , SCHURER, Stephan, C. , MUSKAL, Steve, M.
IPC分类号： G06F19/00
CPC分类号： G06N5/022 , G06F19/709
摘要： Reaction steps (115, 117, 119, 123, 125) are organized as belonging to particular reaction protocols (113, 121) within a database. Each reaction may represent a discrete step in a multi-step protocol for making a final product from a starting reactant. To populate the database, a system receives information separately from a plurality of references (109, 111), e.g., literature articles, patent publications, etc. Such information typically includes descriptions of reaction steps presented in the references ,e.g., detailed recipes for performing the reaction steps. Alternatively, or in addition, the methodology includes identifying at least one protocol specified in the reference, which protocol comprises two or more reaction steps, and then specifying that the two or more reaction steps belong to the protocol.
摘要翻译：反应步骤（115,117,119,123,125）被组织为属于数据库内的特定反应方案（113,121）。每个反应可以代表从起始反应物制备最终产物的多步骤方案中的离散步骤。为了填充数据库，系统从多个参考文献（109,111）分开接收信息，例如文献文献，专利出版物等。这样的信息通常包括在参考文献中呈现的反应步骤的描述，例如用于执行的详细配方反应步骤。或者或另外，该方法包括识别参考文献中指定的至少一个协议，该协议包括两个或多个反应步骤，然后指定两个或多个反应步骤属于协议。

3. 发明申请

WO2003073355A3 METHOD AND APPARATUS FOR GENERATING CHEMICAL REACTION TRANSFORMS 审中-公开
公开(公告)号：WO2003073355A3
公开(公告)日：2003-09-04
申请号：PCT/US2003/005599
申请日：2003-02-24
申请人： LIBRARIA, INC. , SCHURER, Stephan, C. , MUSKAL, Steve, M. , JHA, Sanjiv, Kumar , TYAGI, Prashant
发明人： SCHURER, Stephan, C. , MUSKAL, Steve, M. , JHA, Sanjiv, Kumar , TYAGI, Prashant
IPC分类号： G06F19/00
摘要： Reaction transforms described herein contain syntactically separate the matching and processing functions of a transform. Using its matching function, a transform selects specific building blocks and reacting sites from a set of building blocks. The transform selects only those building blocks and reacting sites that match a generic reactant substructure presented in the transform and possibly any other requirements and constraints present in the matching function. The transform then processes the selected building blocks by manipulating bonds and arrangements of atoms as required by the processing function specified in the transform. The processing function allows non-reaction center atoms and bonds to be processed independent from their structural context and specific chemical and physical properties. The processing function still preserves intra- and intermolecular character of a transformation.

4. 发明申请

WO2003073355A2 SEPARATION OF MATCHING AND MAPPING IN CHEMICAL REACTION TRANSFORMS 审中-公开
标题翻译：化学反应变换中的匹配和映射分离
公开(公告)号：WO2003073355A2
公开(公告)日：2003-09-04
申请号：PCT/US2003/005599
申请日：2003-02-24
申请人： LIBRARIA, INC. , SCHURER, Stephan, C. , MUSKAL, Steve, M. , JHA, Sanjiv, Kumar , TYAGI, Prashant
发明人： SCHURER, Stephan, C. , MUSKAL, Steve, M. , JHA, Sanjiv, Kumar , TYAGI, Prashant
IPC分类号： G06F19/00
CPC分类号： G06F19/702 , C40B50/02
摘要： Reaction transforms described herein contain syntactically separate the matching and processing functions of a transform. Using its matching function, a transform selects specific building blocks and reacting sites from a set of building blocks. The transform selects only those building blocks and reacting sites that match a generic reactant substructure presented in the transform and possibly any other requirements and constraints present in the matching function. The transform then processes the selected building blocks by manipulating bonds and arrangements of atoms as required by the processing function specified in the transform. The processing function allows non-reaction center atoms and bonds to be processed independent from their structural context and specific chemical and physical properties. The processing function still preserves intra- and intermolecular character of a transformation.
摘要翻译：本文描述的反应变换包含语法上分离变换的匹配和处理功能。使用其匹配功能，变换将从一组构建块中选择特定的构建块和反应站点。该变换仅选择与变换中呈现的通用反应物子结构匹配的那些构建块和反应位点，以及匹配函数中存在的任何其他要求和约束。然后，变换通过处理转换中指定的处理函数所需的原子的键和排列来处理所选择的构建块。处理功能允许非反应中心原子和键被独立于其结构上下文和具体的化学和物理性质进行加工。处理功能仍然保留了转化的分子内和分子间特征。

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