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21. 发明专利

ZA200006388B System, method and computer program product for representing proximity data in a multi-dimensional space. 未知
公开(公告)号：ZA200006388B
公开(公告)日：2001-05-23
申请号：ZA200006388
申请日：2000-11-07
申请人： DIMENSIONAL PHARM INC
发明人： AGRAFIOTIS DIMITRIS K , LOBANOV VICTOR S , SALEMME FRANCIS R
IPC分类号： G06F17/50 , C07B61/00 , G06F19/00 , G06K9/62 , G06N3/00 , G06T7/00 , G06T11/00 , G06T
摘要： A system, method and computer program product for representing precise or imprecise measurements of similarity/dissimilarity (relationships) between objects as distances between points in a multi-dimensional space that represents the objects. Self-organizing principles are used to iteratively refine an initial (random or partially ordered) configuration of points using stochastic relationship/distance errors. The data can be complete or incomplete (i.e. some relationships between objects may not be known), exact or inexact (i.e. some or all of the relationships may be given in terms of allowed ranges or limits), symmetric or asymmetric (i.e. the relationship of object A to object B may not be the same as the relationship of B to A) and may contain systematic or stochastic errors. The relationships between objects may be derived directly from observation, measurement, a priori knowledge, or intuition, or may be determined indirectly using any suitable technique for deriving proximity (relationship) data.

22. 发明专利

AU688598B2 System and method of automatically generating chemical compounds with desired properties 未知
公开(公告)号：AU688598B2
公开(公告)日：1998-03-12
申请号：AU3628095
申请日：1995-09-11
申请人： DIMENSIONAL PHARM INC
发明人： AGRAFIOTIS DIMITRIS K , BONE ROGER F , SALEMME FRANCIS R , SOLL RICHARD M
IPC分类号： A61K38/55 , A61P7/02 , B01J19/00 , C07B61/00 , C07K1/04 , C40B30/02 , C40B40/10 , C40B50/02 , C40B50/08 , G06F17/50 , G06F19/00
摘要： A computer based, iterative process for generating chemical entities with defined physical, chemical and/or bioactive properties. During each iteration of the process, (1) a directed diversity chemical library is robotically generated in accordance with robotic synthesis instructions; (2) the compounds in the directed diversity chemical library are analyzed to identify compounds with the desired properties; (3) structure-property data are used to select compounds to be synthesized in the next iteration; and (4) new robotic synthesis instructions are automatically generated to control the synthesis of the directed diversity chemical library for the next iteration.

23. 发明专利

SI1078333T1 SYSTEM, METHOD, AND COMPUTER PROGRAM PRODUCT FOR REPRESENTING PROXIMITY DATA IN A MULTI-DIMENSIONAL SPACE 未知
公开(公告)号：SI1078333T1
公开(公告)日：2004-08-31
申请号：SI9930564
申请日：1999-05-07
申请人： DIMENSIONAL PHARM INC
发明人： AGRAFIOTIS DIMITRIS K , LOBANOV VICTOR S , SALEMME FRANCIS R
IPC分类号： G06T11/20

24. 发明专利

DK1078333T3 未知
公开(公告)号：DK1078333T3
公开(公告)日：2004-06-07
申请号：DK99921752
申请日：1999-05-07
申请人： DIMENSIONAL PHARM INC
发明人： AGRAFIOTIS DIMITRIS K , SALEMME FRANCIS R , LOBANOV VICTOR S
IPC分类号： G06F17/50 , C07B61/00 , G06F19/00 , G06K9/62 , G06N3/00 , G06T7/00 , G06T11/00 , G06T11/20
摘要： A system, method and computer program product for representing precise or imprecise measurements of similarity/dissimilarity (relationships) between objects as distances between points in a multi-dimensional space that represents the objects. Self-organizing principles are used to iteratively refine an initial (random or partially ordered) configuration of points using stochastic relationship/distance errors. The data can be complete or incomplete (i.e. some relationships between objects may not be known), exact or inexact (i.e. some or all of the relationships may be given in terms of allowed ranges or limits), symmetric or asymmetric (i.e. the relationship of object A to object B may not be the same as the relationship of B to A) and may contain systematic or stochastic errors. The relationships between objects may be derived directly from observation, measurement, a priori knowledge, or intuition, or may be determined indirectly using any suitable technique for deriving proximity (relationship) data.

25. 发明专利

AU4180001A Method and computer program product for designing combinatorial arrays 未知
公开(公告)号：AU4180001A
公开(公告)日：2001-09-12
申请号：AU4180001
申请日：2001-02-28
申请人： DIMENSIONAL PHARM INC
发明人： AGRAFIOTIS DIMITRIS K , LOBANOV VICTOR S , SALEMME FRANCIS RAYMOND
IPC分类号： G01N33/00 , G01N33/48 , G01N33/50 , G01N33/53 , G06F19/00 , G11C17/00
摘要： A greedy method for designing combinatorial arrays. An array of reagents are initially selected from a list of candidate reagents in a combinatorial library. The reagents in the array that maximize a design objective are determined in an iterative manner, by examining each variation site in the combinatorial library in a strictly alternating sequence. During each step, each candidate reagent at a given variation site is evaluated by constructing and evaluating the sub-array resulting from the systematic combination of that reagent with the selected reagents at all the other variation sites in the library. The candidate reagents at that variation site are ranked according to the fitness of their respective sub-arrays, and the reagents with the highest fitness are selected. The process is repeated for each variation site in the combinatorial library, until the fitness of the full combinatorial array can no longer be improved.

26. 发明专利

AU732397B2 System, method and computer program product for identifying chemical compounds having desired properties 未知
公开(公告)号：AU732397B2
公开(公告)日：2001-04-26
申请号：AU5440798
申请日：1997-11-04
申请人： DIMENSIONAL PHARM INC
发明人： AGRAFIOTIS DIMITRIS K , BONE ROGER F , SALEMME FRANCIS R , SOLL RICHARD M
IPC分类号： G01N33/00 , B01J19/00 , C07B61/00 , G01N33/15 , G06F15/18 , G06F17/30 , G06F17/50 , G06F19/00 , G06N3/00 , G06T11/20 , G06T17/40 , G16B45/00
摘要： A system, method, and computer program product for visualizing and interactively analyzing data relating to chemical compounds. A user selects a plurality of compounds to map, and also selects a method for evaluating similarity/dissimilarity between the selected compounds. A non-linear map is generated in accordance with the selected compounds and the selected method. The non-linear map has a point for each of the selected compounds, wherein a distance between any two points is representative of similarity/dissimilarity between the corresponding compounds. A portion of the non-linear map is then displayed. Users are enabled to interactively analyze compounds represented in the non-linear map.

27. 发明专利

CA2199264A1 SYSTEM AND METHOD OF AUTOMATICALLY GENERATING CHEMICAL COMPOUNDS WITH DESIRED PROPERTIES 未知
公开(公告)号：CA2199264A1
公开(公告)日：1996-03-21
申请号：CA2199264
申请日：1995-09-11
申请人： DIMENSIONAL PHARM INC
发明人： AGRAFIOTIS DIMITRIS K , BONE ROGER F , SALEMME FRANCIS R , SOLL RICHARD M
IPC分类号： A61K38/55 , A61P7/02 , B01J19/00 , C07B61/00 , C07K1/04 , C40B30/02 , C40B40/10 , C40B50/02 , C40B50/08 , G06F17/50 , G06F19/00 , G01N37/00 , G06F17/30 , G01N33/94
摘要： A computer-based, iterative process for generating chemical entities with defined physical, chemical and/or bioactive properties. During each iteration of the process, a directed diversity chemical library (208) is robotically generated in accordance with robotic synthesis instructions (204); the compounds in the directed diversity chemical library (208) are analyzed to identify compounds with the desired properties; structure-property data (210) are used to select compounds to be synthesized in the next iteration; and new robotic synthesis instructions are automatically generated to control the synthesis of the directed diversity chemical library (208) for the next iteration.

28. 发明专利

AT259981T 未知
公开(公告)号：AT259981T
公开(公告)日：2004-03-15
申请号：AT99921752
申请日：1999-05-07
申请人： DIMENSIONAL PHARM INC
发明人： AGRAFIOTIS DIMITRIS K , LOBANOV VICTOR S , SALEMME FRANCIS R
IPC分类号： C07B61/00 , G06F17/50 , G06F19/00 , G06K9/62 , G06N3/00 , G06T7/00 , G06T11/00 , G06T11/20
摘要： A system, method and computer program product for representing precise or imprecise measurements of similarity/dissimilarity (relationships) between objects as distances between points in a multi-dimensional space that represents the objects. Self-organizing principles are used to iteratively refine an initial (random or partially ordered) configuration of points using stochastic relationship/distance errors. The data can be complete or incomplete (i.e. some relationships between objects may not be known), exact or inexact (i.e. some or all of the relationships may be given in terms of allowed ranges or limits), symmetric or asymmetric (i.e. the relationship of object A to object B may not be the same as the relationship of B to A) and may contain systematic or stochastic errors. The relationships between objects may be derived directly from observation, measurement, a priori knowledge, or intuition, or may be determined indirectly using any suitable technique for deriving proximity (relationship) data.

29. 发明专利

CA2489311A1 METHODS, SYSTEMS, AND COMPUTER PROGRAM PRODUCTS FOR REPRESENTING OBJECT RELATIONSHIPS IN A MULTIDIMENSIONAL SPACE 未知
公开(公告)号：CA2489311A1
公开(公告)日：2003-12-24
申请号：CA2489311
申请日：2003-06-12
申请人： DIMENSIONAL PHARM INC
发明人： SALEMME FRANCIS R , XU HUAFENG , AGRAFIOTIS DIMITRIS K
IPC分类号： G06F19/24 , G06K9/62 , G06F17/00
摘要： Methods, systems and computer program products for mapping a set of related objects into a multidimensional space. The mapping is carried out using an iterative (e.g., pairwise) refinement strategy that attempts to ensure that the distances of the objects on the map satisfy a supplied set of upper and lower bounds. In a preferred embodiment, these upper and lower bounds are derived from a supplied set of relationships (similarities, dissimilarities, or proximities) between the objects. In another preferred embodiment, these distance bounds are chosen to preserve local relationships between neighbori ng objects while maintaining minimum separation between remote objects.

30. 发明专利

EA003796B1 СПОСОБ (ВАРИАНТЫ) И УСТРОЙСТВО ВОСПРОИЗВЕДЕНИЯ ДАННЫХ О СХОДСТВЕ ОБЪЕКТОВ В МНОГОМЕРНОМ ПРОСТРАНСТВЕ 未知
公开(公告)号：EA003796B1
公开(公告)日：2003-10-30
申请号：EA200001159
申请日：1999-05-07
申请人： DIMENSIONAL PHARM INC
发明人： AGRAFIOTIS DIMITRIS K , LOBANOV VICTOR S , SALEMME FRANCIS R
IPC分类号： G06F17/50 , C07B61/00 , G06F19/00 , G06K9/62 , G06N3/00 , G06T7/00 , G06T11/00 , G06T11/20
摘要： Устройство, способи средствопрограммногообеспечениякомпьютерадляточногоилиприближенноговоспроизведениярезультатованализасходства (взаимосвязи) объектовпосредствомизмеренийрасстояниймеждуточкамив многомерномпространстве. Примененыпринципыавтоматическойсистематизациипервоначальной (случайнойиличастичнозаданной) конфигурацииточекпосредствомпроцессаитерационногоуточненияи учетастохастическихошибоквзаимосвязейилирасстояний. Данныемогутбытьполнымиилинеполными (т.е. некоторыевзаимосвязимеждуобъектамимогутбытьнеизвестными), точнымиилинеточными (т.е. некоторыеиливсевзаимосвязимогутбытьданынаусловияхдопустимыхдиапазоновилипределов), симметричнымиилиасимметричными (т. е. взаимосвязьобъектаА кобъектуВ можетотличатьсяотвзаимосвязиВ кА), атакжемогутсодержатьсистематическиеилистохастическиеошибки. Взаимосвязимеждуобъектамимогутбытьполученынепосредственноизнаблюдения, измерения, априорногознания, илиинтуитивно, илимогутбытьопределеныкосвеннос применениемлюбойподходящейметодикидляполученияданныхо сходстве (взаимосвязи). Настоящееизобретениеиспользуетметодыитеративногоанализаподгруппобъектовдлявоспроизведенияихв многомерномпространстве. Впримереосуществленияизобретениеиспользуетв качествеитеративногоанализаподгруппобъектовметодымногомерногошкалированияилиалгоритмынелинейнойкартографии. Вдругомпримереосуществленияизобретениявзаимосвязиопределяютсядвуточечнымивзаимосвязямиилидвуточечнымикритериямисходстваилинесходствамеждупарамиобъектов, которыев настоящем

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