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1. 发明申请

US20180137257A1 SENSING DEVICE, SENSING METHOD, AND SENSING PROGRAM 审中-公开
公开(公告)号：US20180137257A1
公开(公告)日：2018-05-17
申请号：US15573089
申请日：2016-05-10
申请人： National Institute of Information and Communications Technology
发明人： Hiroto Tanaka , Hiroaki Kojima , Yasushi Naruse , Masato Okada
IPC分类号： G06F19/00 , C12Q1/02 , G06F17/18
CPC分类号： G16C20/70 , C12Q1/025 , C12Q1/04 , G06F17/18 , G16C20/30 , G16C20/40
摘要： In order to provide a sensing device and the like capable of using the behavior of a plurality of microorganisms changing over time as a sensor for estimating a chemical substance, the present invention includes: a recording unit in which is recorded a plurality of sample data that statistically calculated in advance the behavior of a plurality of microorganisms changing over time in an environment with known chemical substances present; a statistics unit for generating statistical data that statistically calculated the behavior of the plurality of microorganisms changing over time in an environment with a predetermined chemical substance present; and a determination unit for estimating the predetermined chemical substance on the basis of the statistical data and the sample data.

2. 发明申请

US20120239365A1 Model For Glutamate Racemase inhibitors and Glutamate Racemase Antibacterial Agents 审中-公开
标题翻译：型谷氨酸消旋酶抑制剂和谷氨酸消旋酶抗菌剂
公开(公告)号：US20120239365A1
公开(公告)日：2012-09-20
申请号：US13450144
申请日：2012-04-18
申请人： Tarek M. Mahfouz , Kyle W. Skidmore , Amy Stockert , Corey Scherer
发明人： Tarek M. Mahfouz , Kyle W. Skidmore , Amy Stockert , Corey Scherer
IPC分类号： G06G7/60
CPC分类号： A61K31/404 , G16C20/40 , G16C20/50
摘要： Antibiotics that target the enzyme glutamate racemase are disclosed. Ligand based glutamate racemase inhibitors are developed using software to extract a pharmacophore model from a group of known glutamate racemase inhibitors. These compounds are assayed against S. pneumoniae and were shown to have antibacterial activity against the non-virulent strain R6 and against a multidrug resistant strain.
摘要翻译：公开了靶向谷氨酸酶消化酶的抗生素。使用软件开发基于配体的谷氨酸消旋酶抑制剂，以从一组已知的谷氨酸消旋酶抑制剂中提取药效团模型。对这些化合物进行了针对肺炎链球菌的测定，显示出对非毒性菌株R6具有抗菌活性并且抗多药耐药菌株。

3. 发明申请

US20070016612A1 MOLECULAR KEYWORD INDEXING FOR CHEMICAL STRUCTURE DATABASE STORAGE, SEARCHING, AND RETRIEVAL 审中-公开
标题翻译：化学结构数据库存储，搜索和检索的分子关键字索引
公开(公告)号：US20070016612A1
公开(公告)日：2007-01-18
申请号：US11456851
申请日：2006-07-11
申请人： Craig James , Klaus Gubernator
发明人： Craig James , Klaus Gubernator
IPC分类号： G06F7/00
CPC分类号： G16C20/40 , G16C20/90
摘要： Data that represents chemical structures, and fragments thereof, are transformed into corresponding molecular keywords comprising letters and numbers that are associated with the original data representation. These molecular keywords encode the structural features of a given chemical structure. Molecular keywords are generated for linear structures, branching points, adjacent branching points, monocyclic, polycyclic and macrocyclic ring systems, stereo centers, ring-substituent patterns and molecular-formula atom counts. Indexing, database searching, and Web page presentation can be provided in conjunction with the molecular keywords representation.
摘要翻译：表示化学结构及其片段的数据被转换成包括与原始数据表示相关联的字母和数字的相应分子关键词。这些分子关键词编码给定化学结构的结构特征。对于线性结构，分支点，相邻支化点，单环，多环和大环环系统，立体中心，环取代基图案和分子原子计数生成分子关键词。索引，数据库搜索和网页呈现可以与分子关键词表示一起提供。

4. 发明申请

US20060149783A1 2 Dimensional structure queries 审中-公开
标题翻译： 2维结构查询
公开(公告)号：US20060149783A1
公开(公告)日：2006-07-06
申请号：US10499237
申请日：2002-12-30
申请人： Mathew Harrison , Hiren Joshi , Catherine Liddell
发明人： Mathew Harrison , Hiren Joshi , Catherine Liddell
IPC分类号： G06F7/00
CPC分类号： G16C20/90 , G16C20/40
摘要： This invention concerns 2 Dimensional structure queries. Each structure comprises an array of nodes connected together by linkages to form one or more branches, or children, extending from a root, or reducing terminus. Each structure is represented using a sequence code generated to represent all the paths through the structure starring from the distal end, or leaf, of each branch and extending back to the root. The sequence code is governed by rules which guarantee there is a single unique representation for any structure. In particular one aspect of the invention concerns a database of 2 Dimensional structures, such as carbohydrate molecular structures. In another aspect the invention concerns a process for constructing such a database. Perhaps most importantly, in a further aspect the invention concerns a process for searching such a database to find all the structures that contain a given substructure within them.
摘要翻译：本发明涉及2维结构查询。每个结构包括通过连接件连接在一起的节点阵列，以形成从根部或缩小终端延伸的一个或多个分支或子节点。每个结构使用生成的序列代码来表示，以代表通过从每个分支的远端或叶子主导并延伸回根的结构的所有路径。序列代码由保证任何结构唯一的唯一表示的规则来管理。特别地，本发明的一个方面涉及二维结构的数据库，例如碳水化合物分子结构。在另一方面，本发明涉及用于构建这样的数据库的过程。也许最重要的是，在另一方面，本发明涉及一种用于搜索这样的数据库以找到其中包含给定子结构的所有结构的过程。

5. 发明申请

US20030093229A1 System and method for improved computer drug design 审中-公开
标题翻译：改进计算机药物设计的系统和方法
公开(公告)号：US20030093229A1
公开(公告)日：2003-05-15
申请号：US10288851
申请日：2002-11-06
发明人： Chris Meichung Wang Ho
IPC分类号： G06F019/00 , G01N031/00
CPC分类号： G16C20/90 , G16B15/00 , G16C20/40 , G16C20/50
摘要： A system and method for computer-aided drug design is less restricted by accuracy of calculated ligand-receptor binding affinity, better copes with the flexibility of ligands and its effect on binding affinity, and limits the generation of undesirable compounds and the likelihood of biasing results with assumptions made in development.
摘要翻译：用于计算机辅助药物设计的系统和方法受计算的配体 - 受体结合亲和力的准确性的限制较少，更好地应对配体的灵活性及其对结合亲和力的影响，并限制不期望的化合物的产生和偏置结果的可能性在发展中做出假设。

6. 发明申请

US20010056329A1 METHOD AND APPARATUS FOR CONFORMATIONALLY ANALYZING MOLECULAR FRAGMENTS 无效
标题翻译：用于一致分析分子片段的方法和装置
公开(公告)号：US20010056329A1
公开(公告)日：2001-12-27
申请号：US09102600
申请日：1998-06-22
发明人： ANDREW S. SMELLIE , STEVEN L. TEIG
IPC分类号： G06F019/00 , G06F015/00 , G05B013/02
CPC分类号： G16C20/40 , G16C20/30
摘要： According to an embodiment of the present invention, a method for determining a conformation for a molecular structure is provided. The method includes a variety of steps such as computationally decomposing the molecular structure into fragments. A step of normalizing each of the fragments in order to form normalized fragments is also included. The step of determining at least one or possibly many conformers for each normalized fragment is included in the method. Finally, the step of combining at least a first conformer and a second conformer in order to derive the molecular structure is performed. Other conformers may also be included in the combination. Some embodiments will also include a step of searching for one or more conformers fragments in a library. If the fragment is found in the library, then its corresponding conformers are read from the library. Otherwise, the method includes an additional step of storing the fragment and conformer information it produces in the determining step into the library for subsequent analyses. Select embodiments according to the invention can produce low energy conformers by resolving strain and torsion within chemical bonds between atoms in the fragments.
摘要翻译：根据本发明的一个实施方案，提供了一种用于确定分子结构构象的方法。该方法包括各种步骤，例如将分子结构计算分解为片段。还包括为了形成标准化碎片而使每个片段标准化的步骤。确定每个标准化片段的至少一个或可能许多构象异构体的步骤包括在该方法中。最后，进行组合至少第一构象异构体和第二构象异构体以便得到分子结构的步骤。其他构象异构体也可以包括在组合中。一些实施方案还将包括在文库中搜索一种或多种构象异构体片段的步骤。如果在库中找到片段，则从库中读取相应的构象。否则，该方法包括将其在确定步骤中产生的片段和构象信息存储到库中用于后续分析的附加步骤。根据本发明的选择实施方案可以通过解决片段中的原子之间的化学键中的应变和扭转来产生低能量构象异构体。

7. 发明申请

US20180253454A1 ITERATIVE WIDENING SEARCH FOR DESIGNING CHEMICAL COMPOUNDS 审中-公开
公开(公告)号：US20180253454A1
公开(公告)日：2018-09-06
申请号：US15842113
申请日：2017-12-14
申请人： International Business Machines Corporation
发明人： Adi Ionel Botea , Beat Buesser , Bei Chen , Akihiro Kishimoto
IPC分类号： G06F17/30 , G06F19/00
CPC分类号： G06F16/217 , G06F16/2455 , G16C20/40 , G16C20/50 , G16C20/70
摘要： Techniques facilitating iterative widening search for designing chemical compounds are provided. A computer-implemented method can comprise receiving, by a system operatively coupled to a processor, an indication of a constrained structure portion of a chemical compound and a first unconstrained structure portion of the chemical compound. The method can also comprise determining, by the system, a second unconstrained structure portion for the chemical compound based on a determination that the second unconstrained structure portion satisfies a defined condition related to a difference between the first unconstrained structure portion and the second unconstrained structure portion.

8. 发明申请

US20160321407A1 PPARATUS AND A SYSTEM FOR CALCULATING SIMILARITIES BETWEEN DRUGS AND USING THE SIMILARITIES TO EXTRAPOLATE SIDE EFFECTS 审中-公开
标题翻译： PPARATUS和一种计算药物与使用类似物以提高副作用的相似性的系统
公开(公告)号：US20160321407A1
公开(公告)日：2016-11-03
申请号：US15087902
申请日：2016-03-31
申请人： FUJITSU LIMITED
发明人： Emir Fernando Muñoz-Jiménez , Ahmed Abdelrahman , Vit Novácek , Pierre-Yves Vandenbussche
IPC分类号： G06F19/00 , G06F17/30
CPC分类号： G06F19/326 , G06F16/285 , G16C20/40 , G16H10/20 , G16H10/60
摘要： A system for calculating similarities between drugs and using the similarities to extrapolate side effects of a specified drug comprising: a similarity-computation apparatus configured to use open data to compute similarities between drugs, with: a data integration module configured to obtain data related to a set of drugs from a plurality of open data sources and to integrate the data to generate RDF triples; an RDF module configured to store an RDF graph of the RDF triples: and a similarity calculation module configured to retrieve a list of all the drugs present in the RDF graph and to calculate the similarity of each drug with every other drug in the RDF graph, for storage in a similarity database; and a side effect determining apparatus configured to extrapolate side effects of a specified drug from open data related to the set of drugs, with: a connection to the similarity database; a user interface configured to allow a user to specify a drug from the set of drugs; a neighbours ranking module configured to use the drug similarities to obtain nearest neighbours of the specified drug in terms of the similarities; and a side effects propagation module configured to collect known side effects from the nearest neighbours and to combine and rank the side effects according to their co-occurrence among the neighbours.
摘要翻译：一种用于计算药物之间的相似性并使用相似性来推断特定药物的副作用的系统，包括：相似度计算装置，被配置为使用开放数据来计算药物之间的相似性，具有：数据集成模块，被配置为获得与来自多个开放数据源的一组药物，并将数据集成以产生RDF三元组; RDF模块，被配置为存储RDF三元组的RDF图;以及相似度计算模块，被配置为检索存在于RDF图中的所有药物的列表，并计算每种药物与RDF图中的每种其他药物的相似性，用于存储在相似性数据库中; 以及副作用确定装置，其被配置为从与所述一组药物相关的开放数据推断所述特定药物的副作用，其中：与所述相似性数据库的连接; 用户界面，其被配置为允许用户从所述一组药物中指定药物; 一个邻居排名模块被配置为使用药物相似性从相似性方面获得指定药物的最近邻; 以及副作用传播模块，其被配置为从最近的邻居收集已知的副作用，并且根据它们在邻居之间的同现结合并排列副作用。

9. 发明申请

US20160140312A1 GENERATING DRUG REPOSITIONING HYPOTHESES BASED ON INTEGRATING MULTIPLE ASPECTS OF DRUG SIMILARITY AND DISEASE SIMILARITY 审中-公开
标题翻译：基于整合药物相似性和疾病相似性的多个方面来产生药物报告假说
公开(公告)号：US20160140312A1
公开(公告)日：2016-05-19
申请号：US14749700
申请日：2015-06-25
申请人： International Business Machines Corporation
发明人： Jianying HU , Fei WANG , Ping ZHANG
IPC分类号： G06F19/00
CPC分类号： G16H50/50 , G16C20/30 , G16C20/40 , G16C20/50
摘要： Various embodiments predict drug-disease associations. In one embodiment, a plurality of disease similarity matrices and a plurality of disease similarity matrices are accessed. Each of the plurality of drug similarity matrices is associated with a different drug information source. Each of the plurality of disease similarity matrices is associated with a different disease information source. A known drug-disease association matrix is also accessed. The known drug-disease association matrix indicates if a given drug identified is known to treat a given disease. At least one drug-disease association prediction is generated based on the plurality of drug similarity matrices, the plurality of disease similarity matrices, and the known drug-disease association matrix. The at least one drug-disease association prediction identifies a previously unknown association between a given drug and a given disease, and a probability that the given disease is treatable by the given drug.
摘要翻译：各种实施方案预测药物 - 疾病关联。在一个实施例中，访问多个疾病相似性矩阵和多个疾病相似性矩阵。多个药物相似性矩阵中的每一个与不同的药物信息源相关联。多个疾病相似性矩阵中的每一个与不同的疾病信息源相关联。还可以访问已知的药物 - 疾病关联矩阵。已知的药物 - 疾病关联矩阵表明已知给定的药物是否已知可用于治疗给定的疾病。基于多个药物相似性矩阵，多个疾病相似性矩阵和已知的药物 - 疾病关联矩阵，产生至少一个药物 - 疾病关联预测。所述至少一种药物 - 疾病关联预测识别给定药物与给定疾病之间以前未知的关联，以及给定疾病可由给定药物治疗的概率。

10. 发明申请

US20150198584A1 IDENTIFICATION OF FUNCTIONAL CELL STATES 审中-公开
标题翻译：功能细胞状态的鉴定
公开(公告)号：US20150198584A1
公开(公告)日：2015-07-16
申请号：US14596957
申请日：2015-01-14
申请人： ASEDASCIENCES AG
发明人： Bartlomiej RAJWA , T. Vincent SHANKEY
IPC分类号： G01N33/50 , G06F19/12
CPC分类号： G01N33/5041 , G01N33/5008 , G01N33/502 , G01N33/5026 , G16C20/30 , G16C20/40 , G16C99/00
摘要： Embodiments herein described provide methods for determining phenotypic parameters of cell populations and expressing them in terms of tensors that can be compared with one another. Embodiments provide methods for determining phenotypic parameters of cell populations in response to an agent. Embodiments provide methods for comparing effects of an agent on phenotypic parameters to effects of reference standards whose in vivo effects are known. Embodiments provide methods for predicting the effect of an agent by the comparison with the known effects of reference standards. Embodiments provide methods for classifying agents by their effects on phenotypic parameters. Embodiments provide software and computer systems for calculating multiparametric tensors, compressing their complexity and comparing them after compression.
摘要翻译：本文描述的实施方案提供了确定细胞群体的表型参数并根据可以彼此比较的张量表达它们的方法。实施方案提供了用于确定响应于试剂的细胞群体的表型参数的方法。实施方案提供了将试剂对表型参数与其体内作用已知的参照标准物的作用进行比较的方法。实施例提供了通过与参考标准的已知效果进行比较来预测试剂的效果的方法。实施例提供了通过它们对表型参数的影响来分类试剂的方法。实施例提供用于计算多参数张量的软件和计算机系统，压缩它们的复杂性并在压缩之后进行比较。

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