Method for Proposal of Compound Analog Structures Using Accurate Product Ion Spectra

    公开(公告)号:US20180190480A1

    公开(公告)日:2018-07-05

    申请号:US15851823

    申请日:2017-12-22

    IPC分类号: H01J49/00 G01N33/50

    摘要: A metabolized product ion spectrum is produced for a metabolized version of a known compound using tandem mass spectrometry. Metabolized structures are inferred from the metabolized product ion spectrum. An unmetabolized product ion spectrum is received for an unmetabolized version of the known compound and unmetabolized structures are inferred from the unmetabolized product ion spectrum. Each of the metabolized structures is compared to the unmetabolized structures, producing matched and unmatched structures. For each unmatched structure, a biotransformation repository is searched for modifications and each unmatched structure and the modifications found are again compared to the unmetabolized structures, producing modified matched structures. For each atomic index of the known compound, an unmodified specificity is calculated from the matched structures, a modified intensity specificity is calculated from the modified matched structures, and a score is calculated from the specificities. Atomic indices with the highest score are identified as sites of modification.

    SAMPLE ANALYSIS SYSTEM
    3.
    发明申请

    公开(公告)号:US20180150616A1

    公开(公告)日:2018-05-31

    申请号:US15823922

    申请日:2017-11-28

    发明人: Hisamitsu AKAMARU

    摘要: A sample analysis system is provided with: a reference substance database including measurement results and component classification information of reference substances obtained by each analysis device on information of each reference substance; a reference substance designation unit; a measurement result collation unit to obtain the commonality of the components, the difference between the physical quantities of the respective components, and the degree of coincidence of the measurement results for each analysis device for the designated reference substance; an integration coincidence degree calculation unit to obtain an integration degree of coincidence; and a judgment unit to judge whether or not the difference between the contents of contained components is within an allowable range and classify the corresponding component based on the component classification information.

    NEURAL NETWORK FOR CHEMICAL COMPOUNDS
    5.
    发明申请

    公开(公告)号:US20180012124A1

    公开(公告)日:2018-01-11

    申请号:US15202211

    申请日:2016-07-05

    IPC分类号: G06N3/08 G06N3/04

    摘要: A computer implemented method for training a neural network to capture a structural feature specific to a set of chemical compounds is disclosed. In the method, the computer system reads an expression describing a structure of the chemical compound for each chemical compound in the set and enumerates one or more combinations of a position and a type of a structural element appearing in the expression for each chemical compound in the set. The computer system also generates training data based on the one or more enumerated combinations for each chemical compound in the set. The training data includes one or more values with a length, each of which indicates whether or not a corresponding type of the structural element appears at a corresponding position for each combination. Furthermore, the computer system trains the neural network based on the training data for the set of the chemical compounds.

    METHOD FOR EVALUATING A SET OF MEASUREMENT DATA FROM AN ORAL GLUCOSE TOLERANCE TEST

    公开(公告)号:US20170277865A1

    公开(公告)日:2017-09-28

    申请号:US15618213

    申请日:2017-06-09

    IPC分类号: G06F19/00 G09B23/28

    摘要: A method is provided for evaluating a set of measurement data from an oral glucose tolerance test. The method may include calculating a similarity measure that quantifies the similarity between a time profile of the series of measured data of the glucose concentration and a corresponding glucose reference profile. The method may include calculating a further similarity measure that quantifies the similarity between the profile of the series of measured values of the further analyte concentration and the corresponding analyte sample profile, wherein the data set is represented by a point in a vector space that comprises coordinate axes that are formed by the similarity measures, whereby the coordinates of said point contain the calculated values of the similarity measures. The method also may include evaluating the position of the point with respect to reference points, which each represent a defined state of health, in order to calculate a parameter that specifies the state of the glucose metabolism of the patient.

    SYSTEM AND METHOD FOR ACCESSING SETTINGS IN A MULTIPHYSICS MODELING SYSTEM USING A MODEL TREE
    7.
    发明申请
    SYSTEM AND METHOD FOR ACCESSING SETTINGS IN A MULTIPHYSICS MODELING SYSTEM USING A MODEL TREE 审中-公开
    使用模型树在多元建模系统中访问设置的系统和方法

    公开(公告)号:US20160306908A1

    公开(公告)日:2016-10-20

    申请号:US15041839

    申请日:2016-02-11

    申请人: Comsol AB

    IPC分类号: G06F17/50

    摘要: Systems and methods for generating a model tree structure for a multiphysics modeling system include the acts of transmitting a plurality of selectable physics options for association with at least one of combined systems. An input associated with a selection of at least one of the plurality of selectable physics options is received. One or more selectable study options are transmitted for association with the combined systems. An input associated with a selection of at least one of the one or more selectable study options is received. In response to receiving the input associated with the selection at least one of the one or more selectable study options, a model tree structure is generated using the one or more processing units. The model tree structure includes a plurality of selectable nodes including one or more parent nodes and one or more child nodes. The selectable nodes include fields storing physical quantities and operations for modeling the combined systems.

    摘要翻译: 用于生成用于多物理场建模系统的模型树结构的系统和方法包括发送多个可选物理选项以用于与组合系统中的至少一个相关联的动作。 接收与选择多个可选物理选项中的至少一个相关联的输入。 传输一个或多个可选学习选项以与组合系统相关联。 接收与所选择的一个或多个可选学习选项中的至少一个相关联的输入。 响应于接收到与所述选择相关联的输入,所述一个或多个可选学习选项中的至少一个可选择,使用所述一个或多个处理单元生成模型树结构。 模型树结构包括多个可选节点,包括一个或多个父节点和一个或多个子节点。 可选节点包括存储物理量的字段和用于对组合系统建模的操作。

    STRUCTURED SUPPORT OF CLINICAL HEATLHCARE PROFESSIONALS
    8.
    发明申请
    STRUCTURED SUPPORT OF CLINICAL HEATLHCARE PROFESSIONALS 审中-公开
    结构化支持临床热疗专业

    公开(公告)号:US20160203281A1

    公开(公告)日:2016-07-14

    申请号:US14912976

    申请日:2014-08-19

    IPC分类号: G06F19/00

    摘要: A system and method is provided for using a communications network coupling a plurality of computer systems, a database, and a at least one external data source together to facilitate communication therebetween. The plurality of computer systems is configured to extract at least one term from a medical order for the patient, identify at least one medical concept related to an extracted term, and identify at least one medical data element related to an identified medical concept. The plurality of computer system is further configured to query the database for the identified at least one medical data element, query the at least one external data source to retrieve at least one guideline for performing at least one intervention associated with the at least one medical data element, and generate a user interface that displays at least a portion of a result from the queries.

    摘要翻译: 提供了一种用于使用将多个计算机系统,数据库和至少一个外部数据源耦合在一起以促进其间的通信的通信网络的系统和方法。 多个计算机系统被配置为从患者的医疗订单中提取至少一个术语,识别与所提取的术语相关的至少一个医学概念,并且识别与所识别的医学概念相关的至少一个医学数据元素。 多个计算机系统还被配置为向所述数据库查询所识别的至少一个医疗数据元素,查询所述至少一个外部数据源以检索至少一个准则,以执行与所述至少一个医疗数据相关联的至少一个干预 元素,并生成显示查询结果的至少一部分的用户界面。

    METHOD FOR DETERMINING READ ERROR IN NUCLEOTIDE SEQUENCE
    9.
    发明申请
    METHOD FOR DETERMINING READ ERROR IN NUCLEOTIDE SEQUENCE 审中-公开
    用于确定核苷酸序列读取错误的方法

    公开(公告)号:US20160171151A1

    公开(公告)日:2016-06-16

    申请号:US14523532

    申请日:2014-10-24

    IPC分类号: G06F19/22 G06F19/24

    CPC分类号: G16B30/00 G16B40/00 G16C99/00

    摘要: A method is provided for determining whether a difference between a first reference sequence and first comparative sequences sharing homology with the first reference sequence is caused by a mutation of the first comparative sequence or a read error in sequencing. The method includes generating second comparative sequences and a second reference sequence by substituting for a sequence having the predetermined base number of the consecutive same bases in the first comparative sequences and the first reference sequence, calculating an edit distance of the second comparative sequence to the second reference sequence, and determining whether the difference is caused by the mutation or the read error based on the edit distance.

    摘要翻译: 提供了一种用于确定第一参考序列与第一参考序列共有同源性的第一比较序列之间的差异是否由第一比较序列的突变或测序中的读错误引起的方法。 该方法包括通过在第一比较序列和第一参考序列中替换具有连续相同碱基的预定碱基数的序列来产生第二比较序列和第二参考序列,计算第二比较序列与第二比较序列的编辑距离 参考序列,并且基于编辑距离确定差异是由突变引起的还是由读取错误引起的。

    METHOD FOR ASSIGNING A QUALITATIVE IMPORTANCE OF RELEVANT GENETIC PHENOTYPES TO THE USE OF SPECIFIC DRUGS FOR INDIVIDUAL PATIENTS BASED ON GENETIC TEST RESULTS
    10.
    发明申请
    METHOD FOR ASSIGNING A QUALITATIVE IMPORTANCE OF RELEVANT GENETIC PHENOTYPES TO THE USE OF SPECIFIC DRUGS FOR INDIVIDUAL PATIENTS BASED ON GENETIC TEST RESULTS 审中-公开
    基于遗传测试结果评估相关遗传基因对个体患者使用特异性药物的定性重要性的方法

    公开(公告)号:US20160012181A1

    公开(公告)日:2016-01-14

    申请号:US14795500

    申请日:2015-07-09

    IPC分类号: G06F19/24 G06F19/00

    摘要: The present invention is a method for assigning a qualitative importance of relevant genetic phenotypes to the use of specific drugs for individual patients based on genetic test results. The invention provides a drug-centric integration of pharmacogenetic test information across multiple genes relevant to an individual drug. The invention then assigns a color designation for each drug reported and groups the drugs together on a report according to drug class/therapeutic area, thus allowing the physician to easily and quickly identify a drug from a specific drug class that would be best for that patient according to their entire pharmacogenetic test results. The outputs of the method can be added to existing pharmacogenetic test reports as a quick guide for the physician. Such integration of pharmacogenetic information from multiple genes and drug-centric organization of the outputs should allow physicians to more easily utilize and incorporate pharmacogenetic testing into their practice.

    摘要翻译: 本发明是基于遗传测试结果,将相关遗传表型的定性重要性分配给个体患者使用特定药物的方法。 本发明提供药物遗传学测试信息与多种与单独药物相关的基因的药物中心整合。 然后,本发明为所报告的每种药物分配颜色名称,并根据药物类别/治疗区域在报告上将药物组合在一起,从而允许医生容易且快速地鉴定对于该患者最有利的特定药物类别的药物 根据其全部药物代谢试验结果。 该方法的输出可以作为医生的快速指南添加到现有的药物生成测试报告中。 来自多个基因的药物遗传信息的整合以及以药物为中心的输出组织应能使医生更容易地将药物代谢测试应用于其实践中。