公开(公告)号：US09842198B2

公开(公告)日：2017-12-12

申请号：US14405415

申请日：2013-06-05

申请人： McMaster University

发明人： Nathan Magarvey ,  Aubrey Bailey Morgan Wyatt ,  Chad William Johnston ,  Ashraf Ibrahim ,  Bin Ma ,  Lian Yang

IPC分类号： G01N33/48 ,  G01N33/50 ,  G06F19/00 ,  G01N33/68 ,  C40B30/02 ,  G06F19/16 ,  G06F19/18 ,  C40B20/08 ,  G01N30/86 ,  G01N30/72

CPC分类号： G06F19/703 ,  C40B20/08 ,  C40B30/02 ,  G01N30/7233 ,  G01N30/86 ,  G01N33/6848 ,  G06F19/16 ,  G06F19/18

摘要： The present application is directed to methods and systems for identifying small molecule compounds in mixtures using a library comprising calculated structures and corresponding calculated mass spectral fragmentation patterns of known and/or hypothetical small molecule compounds that may be in the mixture and screening of a mass spectrum of the mixture using the library to identify matching fragmentation patterns. If a mass spectral fragmentation pattern present in the mass spectrum of the mixture matches a calculated fragmentation pattern of one of the known or hypothetical compounds this confirms the identity of a compound in the mixture as the known or hypothetical compound. The method represents a platform method that can be used for a multitude of purposes related to the screening and identification of compounds in mixtures. Therefore the methods and systems of the present application represent an approach that is uniquely capable of navigating chemical space and providing a understanding of desired families and pharmacophores.

公开(公告)号：US20150148242A1

公开(公告)日：2015-05-28

申请号：US14405415

申请日：2013-06-05

申请人： McMaster University

发明人： Nathan Magarvey ,  Aubrey Bailey Morgan Wyatt ,  Chad William Johnston ,  Ashraf Ibrahim ,  Bin Ma ,  Lian Yang

IPC分类号： G06F19/00 ,  C40B30/02 ,  G06F19/18 ,  G06F19/16

CPC分类号： G06F19/703 ,  C40B20/08 ,  C40B30/02 ,  G01N30/7233 ,  G01N30/86 ,  G01N33/6848 ,  G06F19/16 ,  G06F19/18

摘要： The present application is directed to methods and systems for identifying small molecule compounds in mixtures using a library comprising calculated structures and corresponding calculated mass spectral fragmentation patterns of known and/or hypothetical small molecule compounds that may be in the mixture and screening of a mass spectrum of the mixture using the library to identify matching fragmentation patterns. If a mass spectral fragmentation pattern present in the mass spectrum of the mixture matches a calculated fragmentation pattern of one of the known or hypothetical compounds this confirms the identity of a compound in the mixture as the known or hypothetical compound. The method represents a platform method that can be used for a multitude of purposes related to the screening and identification of compounds in mixtures. Therefore the methods and systems of the present application represent an approach that is uniquely capable of navigating chemical space and providing a understanding of desired families and pharmacophores.

摘要翻译： 本申请涉及使用包含可能在混合物中的已知和/或假设的小分子化合物的计算结构和相应计算的质谱断裂模式的文库来鉴定混合物中的小分子化合物的方法和系统，并且筛选质谱 的混合物使用库来识别匹配的碎片模式。 如果存在于混合物的质谱中的质谱裂解模式匹配已知或假定化合物之一的计算的断裂模式，则证实混合物中化合物的身份为已知或假设化合物。 该方法代表了可用于与混合物中化合物的筛选和鉴定相关的多种目的的平台方法。 因此，本申请的方法和系统代表了唯一能够导航化学空间并提供对期望的家族和药效团的理解的方法。