EA200300475A1 - Способ работы компьютерной системы для осуществления дискретного субструктурного анализа - Google Patents

Способ работы компьютерной системы для осуществления дискретного субструктурного анализа

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Publication number
EA200300475A1
EA200300475A1 EA200300475A EA200300475A EA200300475A1 EA 200300475 A1 EA200300475 A1 EA 200300475A1 EA 200300475 A EA200300475 A EA 200300475A EA 200300475 A EA200300475 A EA 200300475A EA 200300475 A1 EA200300475 A1 EA 200300475A1
Authority
EA
Eurasian Patent Office
Prior art keywords
biological
computer system
molecules
database
fragments
Prior art date
Application number
EA200300475A
Other languages
English (en)
Other versions
EA005286B1 (ru
Inventor
Деннис Черч
Жак Колинж
Original Assignee
Апплайд Резеч Системз Арс Холдинг Н.В.
Priority date (The priority date is an assumption and is not a legal conclusion. Google has not performed a legal analysis and makes no representation as to the accuracy of the date listed.)
Filing date
Publication date
Application filed by Апплайд Резеч Системз Арс Холдинг Н.В. filed Critical Апплайд Резеч Системз Арс Холдинг Н.В.
Publication of EA200300475A1 publication Critical patent/EA200300475A1/ru
Publication of EA005286B1 publication Critical patent/EA005286B1/ru

Links

Classifications

    • G—PHYSICS
    • G16—INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
    • G16C—COMPUTATIONAL CHEMISTRY; CHEMOINFORMATICS; COMPUTATIONAL MATERIALS SCIENCE
    • G16C20/00—Chemoinformatics, i.e. ICT specially adapted for the handling of physicochemical or structural data of chemical particles, elements, compounds or mixtures
    • G16C20/40—Searching chemical structures or physicochemical data
    • G—PHYSICS
    • G16—INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
    • G16B—BIOINFORMATICS, i.e. INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR GENETIC OR PROTEIN-RELATED DATA PROCESSING IN COMPUTATIONAL MOLECULAR BIOLOGY
    • G16B15/00—ICT specially adapted for analysing two-dimensional or three-dimensional molecular structures, e.g. structural or functional relations or structure alignment
    • G16B15/30—Drug targeting using structural data; Docking or binding prediction
    • G—PHYSICS
    • G16—INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
    • G16B—BIOINFORMATICS, i.e. INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR GENETIC OR PROTEIN-RELATED DATA PROCESSING IN COMPUTATIONAL MOLECULAR BIOLOGY
    • G16B15/00—ICT specially adapted for analysing two-dimensional or three-dimensional molecular structures, e.g. structural or functional relations or structure alignment

Landscapes

  • Chemical & Material Sciences (AREA)
  • Engineering & Computer Science (AREA)
  • Bioinformatics & Cheminformatics (AREA)
  • Life Sciences & Earth Sciences (AREA)
  • Crystallography & Structural Chemistry (AREA)
  • Spectroscopy & Molecular Physics (AREA)
  • Theoretical Computer Science (AREA)
  • Health & Medical Sciences (AREA)
  • Physics & Mathematics (AREA)
  • Bioinformatics & Computational Biology (AREA)
  • Biotechnology (AREA)
  • Computing Systems (AREA)
  • Pharmacology & Pharmacy (AREA)
  • Evolutionary Biology (AREA)
  • General Health & Medical Sciences (AREA)
  • Medical Informatics (AREA)
  • Medicinal Chemistry (AREA)
  • Biophysics (AREA)
  • Investigating Or Analysing Biological Materials (AREA)
  • Information Retrieval, Db Structures And Fs Structures Therefor (AREA)
  • Measuring Or Testing Involving Enzymes Or Micro-Organisms (AREA)
  • Organic Low-Molecular-Weight Compounds And Preparation Thereof (AREA)
  • Management, Administration, Business Operations System, And Electronic Commerce (AREA)
  • Complex Calculations (AREA)

Abstract

Настоящее изобретение предусматривает способ работы компьютерной системы и соответствующую компьютерную систему для осуществления дискретного субструктурного анализа. Сначала осуществляется доступ к базе данных молекулярных структур. База данных подвергается просмотру на предмет информации о молекулярных структурах и биологических и/или химических свойствах. В указанной базе данных идентифицируется набор молекул, которые имеют заданное биологическое и/или химическое свойство. Затем определяются фрагменты молекул в указанном поднаборе и вычисляется значение количественных показателей, демонстрирующее вклад соответствующего фрагмента в указанное заданное биологическое и/или химическое свойство. Наконец, осуществляется итерационный процесс путем анализа определенных фрагментов и вычисленных значений количественных показателей, при этом сначала выбирается, по меньшей мере, один фрагмент, который имеет значение количественных показателей, демонстрирующее высокий вклад в указанное биологическое и/или химическое свойство, а затем этапы организации доступа, идентификации, определения и вычисления повторяются. Фрагменты могут представлять собой любую структурную субъединицу молекул. Биологические и/или химические свойства включают в себя биохимические, фармакологические, токсикологические, пестицидные, гербицидные и каталитические свойства. Настоящее изобретение предпочтительно используется для обратного секвенирования ДНК или обнаружения лекарственных средств. Предпочтительные воплощения включают в себя итерационный процесс, который увеличивает размер фрагмента в каждой итерации,
EA200300475A 2000-10-17 2001-10-16 Способ работы компьютерной системы для осуществления дискретного субструктурного анализа EA005286B1 (ru)

Applications Claiming Priority (2)

Application Number Priority Date Filing Date Title
EP00309114 2000-10-17
PCT/EP2001/011955 WO2002033596A2 (en) 2000-10-17 2001-10-16 Method of operating a computer system to perform a discrete substructural analysis

Publications (2)

Publication Number Publication Date
EA200300475A1 true EA200300475A1 (ru) 2003-10-30
EA005286B1 EA005286B1 (ru) 2004-12-30

Family

ID=8173320

Family Applications (1)

Application Number Title Priority Date Filing Date
EA200300475A EA005286B1 (ru) 2000-10-17 2001-10-16 Способ работы компьютерной системы для осуществления дискретного субструктурного анализа

Country Status (24)

Country Link
US (1) US20040083060A1 (ru)
EP (1) EP1366440A2 (ru)
JP (2) JP2004512603A (ru)
KR (1) KR20030059196A (ru)
CN (1) CN1264110C (ru)
AU (2) AU2002215028B2 (ru)
BG (1) BG107717A (ru)
BR (1) BR0114987A (ru)
CA (1) CA2423672A1 (ru)
CZ (1) CZ20031090A3 (ru)
EA (1) EA005286B1 (ru)
EE (1) EE200300150A (ru)
HK (1) HK1061911A1 (ru)
HR (1) HRP20030240A2 (ru)
HU (1) HUP0302507A3 (ru)
IL (1) IL155332A0 (ru)
MX (1) MXPA03003422A (ru)
NO (1) NO20031730L (ru)
PL (1) PL364772A1 (ru)
SK (1) SK4682003A3 (ru)
UA (1) UA79231C2 (ru)
WO (1) WO2002033596A2 (ru)
YU (1) YU25603A (ru)
ZA (1) ZA200302395B (ru)

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WO2005069188A1 (ja) * 2003-12-26 2005-07-28 Dainippon Sumitomo Pharma Co., Ltd. 化合物および蛋白質間の相互作用を予測するシステム
EP1721268A1 (en) * 2004-03-05 2006-11-15 Applied Research Systems ARS Holding N.V. Method for fast substructure searching in non-enumerated chemical libraries
JP2006090733A (ja) * 2004-09-21 2006-04-06 Fuji Photo Film Co Ltd 化合物抽出装置およびプログラム
EP1762954B1 (en) * 2005-08-01 2019-08-21 F.Hoffmann-La Roche Ag Automated generation of multi-dimensional structure activity and structure property relationships
JP5512077B2 (ja) * 2006-11-22 2014-06-04 株式会社 資生堂 安全性評価方法、安全性評価システム及び安全性評価プログラム
US20100205214A1 (en) * 2008-12-05 2010-08-12 Decript Inc. Method for Creating Virtual Compound Libraries Within Markush Structure Patent Claims
CN102043864A (zh) * 2010-12-30 2011-05-04 中山大学 中药心血管毒性分析的计算机操作方法及其系统
US20140032198A1 (en) * 2011-04-11 2014-01-30 Jingbo Yan Application of multidimensional matrix for drug moleculas design and the methodologies for drug molecular design
CN102262715B (zh) * 2011-06-01 2013-09-11 山东大学 Bcl-2蛋白抑制剂三维定量构效关系模型的构建方法及应用
ES2392915B1 (es) * 2011-06-03 2013-09-13 Univ Sevilla Compuestos bioactivos polifenolicos conteniendo azufre o selenio y sus usos
WO2014047463A2 (en) * 2012-09-22 2014-03-27 Bioblocks, Inc. Libraries of compounds having desired properties and methods for making and using them
CN103049674A (zh) * 2013-01-26 2013-04-17 北京东方灵盾科技有限公司 一种化学药物hERG钾离子通道阻断作用的定性预测方法及其系统
US9799006B2 (en) 2013-10-08 2017-10-24 Baker Hughes Incorporated Methods, systems and computer program products for chemical hazard evaluation
US9424517B2 (en) 2013-10-08 2016-08-23 Baker Hughes Incorporated Methods, systems and computer program products for chemical hazard evaluation
WO2016179531A1 (en) * 2015-05-07 2016-11-10 University Of Kentucky Research Foundation Method for designing compounds and compositions useful for targeting high stoichiometric complexes to treat conditions
EP3206145A1 (en) * 2016-02-09 2017-08-16 InnovativeHealth Group SL Method for producing a topical dermal formulation for cosmetic use
EP3697922A4 (en) * 2017-10-19 2020-12-30 Schrodinger, Inc. PREDICTION OF AN ACTIVE SET OF COMPOUNDS WITH ALTERNATIVE CORES
KR20210087439A (ko) * 2018-09-13 2021-07-12 사이클리카 인코포레이티드 화학 구조의 특성을 예측하는 방법 및 시스템
WO2020054839A1 (ja) * 2018-09-14 2020-03-19 富士フイルム株式会社 化合物の合成適性の評価方法、化合物の合成適性の評価プログラム及び化合物の合成適性の評価装置
US11580275B1 (en) * 2018-12-18 2023-02-14 X Development Llc Experimental discovery processes
EP3712897A1 (en) * 2019-03-22 2020-09-23 Tata Consultancy Services Limited Automated prediction of biological response of chemical compounds based on chemical information
CN110728078B (zh) * 2019-11-14 2022-11-25 吉林大学 一种基于胶粘剂化学特性的粘接结构在全服役温度区间下的力学性能的预测方法
CN111354424B (zh) * 2020-02-27 2023-06-23 北京晶泰科技有限公司 一种潜在活性分子的预测方法、装置和计算设备

Family Cites Families (4)

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AU7311994A (en) * 1993-05-21 1994-12-20 Arris Pharmaceutical Corporation A machine-learning approach to modeling biological activity for molecular design and to modeling other characteristics
US5463564A (en) * 1994-09-16 1995-10-31 3-Dimensional Pharmaceuticals, Inc. System and method of automatically generating chemical compounds with desired properties
WO2000049539A1 (en) * 1999-02-19 2000-08-24 Bioreason, Inc. Method and system for artificial intelligence directed lead discovery through multi-domain clustering
WO2000079263A2 (en) * 1999-06-18 2000-12-28 Synt:Em S.A. Identifying active molecules using physico-chemical parameters

Also Published As

Publication number Publication date
CA2423672A1 (en) 2002-04-25
BR0114987A (pt) 2004-02-03
MXPA03003422A (es) 2004-05-04
IL155332A0 (en) 2003-11-23
JP2007137887A (ja) 2007-06-07
AU1502802A (en) 2002-04-29
ZA200302395B (en) 2004-03-29
AU2002215028B2 (en) 2007-11-15
PL364772A1 (en) 2004-12-13
CN1493051A (zh) 2004-04-28
NO20031730D0 (no) 2003-04-14
YU25603A (sh) 2005-07-19
KR20030059196A (ko) 2003-07-07
EE200300150A (et) 2003-08-15
CZ20031090A3 (cs) 2004-01-14
CN1264110C (zh) 2006-07-12
WO2002033596A2 (en) 2002-04-25
HK1061911A1 (en) 2004-10-08
NO20031730L (no) 2003-04-14
EA005286B1 (ru) 2004-12-30
HUP0302507A2 (hu) 2003-11-28
US20040083060A1 (en) 2004-04-29
HUP0302507A3 (en) 2004-05-28
WO2002033596A3 (en) 2003-10-02
BG107717A (bg) 2004-01-30
SK4682003A3 (en) 2003-12-02
JP2004512603A (ja) 2004-04-22
HRP20030240A2 (en) 2005-02-28
EP1366440A2 (en) 2003-12-03
UA79231C2 (en) 2007-06-11

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MM4A Lapse of a eurasian patent due to non-payment of renewal fees within the time limit in the following designated state(s)

Designated state(s): AM AZ BY KZ KG MD TJ TM RU