KR970707500A - 3차원구조 데이타베이스로 부터 신규한 리간드화합물을 검색하는방법 - Google Patents

3차원구조 데이타베이스로 부터 신규한 리간드화합물을 검색하는방법

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Publication number
KR970707500A
KR970707500A KR1019970702847A KR19970702847A KR970707500A KR 970707500 A KR970707500 A KR 970707500A KR 1019970702847 A KR1019970702847 A KR 1019970702847A KR 19970702847 A KR19970702847 A KR 19970702847A KR 970707500 A KR970707500 A KR 970707500A
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KR
South Korea
Prior art keywords
compound
biopolymer
atoms
hydrogen
working
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KR1019970702847A
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English (en)
Korean (ko)
Inventor
이타이 아키코
미쯔타니 미호
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이타이 아키코
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Application filed by 이타이 아키코 filed Critical 이타이 아키코
Publication of KR970707500A publication Critical patent/KR970707500A/ko
Withdrawn legal-status Critical Current

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    • 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
    • Y—GENERAL TAGGING OF NEW TECHNOLOGICAL DEVELOPMENTS; GENERAL TAGGING OF CROSS-SECTIONAL TECHNOLOGIES SPANNING OVER SEVERAL SECTIONS OF THE IPC; TECHNICAL SUBJECTS COVERED BY FORMER USPC CROSS-REFERENCE ART COLLECTIONS [XRACs] AND DIGESTS
    • Y10—TECHNICAL SUBJECTS COVERED BY FORMER USPC
    • Y10S—TECHNICAL SUBJECTS COVERED BY FORMER USPC CROSS-REFERENCE ART COLLECTIONS [XRACs] AND DIGESTS
    • Y10S707/00—Data processing: database and file management or data structures
    • Y10S707/99931—Database or file accessing
    • Y10S707/99933—Query processing, i.e. searching
    • Y10S707/99936—Pattern matching access
    • Y—GENERAL TAGGING OF NEW TECHNOLOGICAL DEVELOPMENTS; GENERAL TAGGING OF CROSS-SECTIONAL TECHNOLOGIES SPANNING OVER SEVERAL SECTIONS OF THE IPC; TECHNICAL SUBJECTS COVERED BY FORMER USPC CROSS-REFERENCE ART COLLECTIONS [XRACs] AND DIGESTS
    • Y10—TECHNICAL SUBJECTS COVERED BY FORMER USPC
    • Y10S—TECHNICAL SUBJECTS COVERED BY FORMER USPC CROSS-REFERENCE ART COLLECTIONS [XRACs] AND DIGESTS
    • Y10S707/00—Data processing: database and file management or data structures
    • Y10S707/99941—Database schema or data structure
    • Y10S707/99944—Object-oriented database structure
    • Y10S707/99945—Object-oriented database structure processing

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)
  • Pharmacology & Pharmacy (AREA)
  • Biophysics (AREA)
  • Biotechnology (AREA)
  • Evolutionary Biology (AREA)
  • General Health & Medical Sciences (AREA)
  • Medical Informatics (AREA)
  • Medicinal Chemistry (AREA)
  • Computing Systems (AREA)
  • Information Retrieval, Db Structures And Fs Structures Therefor (AREA)
  • Organic Low-Molecular-Weight Compounds And Preparation Thereof (AREA)
  • Investigating Or Analysing Biological Materials (AREA)
KR1019970702847A 1994-10-31 1995-10-30 3차원구조 데이타베이스로 부터 신규한 리간드화합물을 검색하는방법 Withdrawn KR970707500A (ko)

Applications Claiming Priority (3)

Application Number Priority Date Filing Date Title
JP267688/1994 1994-10-31
JP26768894 1994-10-31
PCT/JP1995/002219 WO1996013785A1 (en) 1994-10-31 1995-10-30 Method of retrieving novel ligand compounds from three-dimensional structure database

Publications (1)

Publication Number Publication Date
KR970707500A true KR970707500A (ko) 1997-12-01

Family

ID=17448156

Family Applications (1)

Application Number Title Priority Date Filing Date
KR1019970702847A Withdrawn KR970707500A (ko) 1994-10-31 1995-10-30 3차원구조 데이타베이스로 부터 신규한 리간드화합물을 검색하는방법

Country Status (6)

Country Link
US (3) US6389378B2 (enExample)
EP (2) EP1944708A1 (enExample)
JP (1) JP3669704B2 (enExample)
KR (1) KR970707500A (enExample)
CN (1) CN1150478C (enExample)
WO (1) WO1996013785A1 (enExample)

Cited By (2)

* Cited by examiner, † Cited by third party
Publication number Priority date Publication date Assignee Title
KR100456627B1 (ko) * 2002-12-10 2004-11-10 한국전자통신연구원 3차원 구조기반의 거대분자의 기능 예측 시스템 및 그 방법
KR100839600B1 (ko) * 2006-12-04 2008-06-19 한국전자통신연구원 특이 결합부위 자동추출을 이용한 리간드 검색 장치 및 그방법

Families Citing this family (31)

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Publication number Priority date Publication date Assignee Title
JP3669704B2 (ja) * 1994-10-31 2005-07-13 昭子 板井 三次元構造データベースから新規リガンド化合物を検索する方法
US6549900B2 (en) 1995-12-28 2003-04-15 Akiko Itai Method for creating physiologically active compounds
EP0818744A3 (en) * 1996-07-08 1998-07-08 Proteus Molecular Design Limited Process for selecting candidate drug compounds
WO1999001409A1 (en) * 1997-07-03 1999-01-14 Akiko Itai Method for inferring protein functions with the use of ligand data base
EP0918296A1 (en) * 1997-11-04 1999-05-26 Cerep Method of virtual retrieval of analogs of lead compounds by constituting potential libraries
WO2001018627A2 (en) * 1999-09-06 2001-03-15 National University Of Singapore Method and apparatus for computer automated detection of protein and nucleic acid targets of a chemical compound
US6727100B1 (en) 1999-10-21 2004-04-27 4Sc Ag Method of identifying candidate molecules
JPWO2002040990A1 (ja) * 2000-11-15 2004-03-25 板井　昭子 蛋白質のプロファイリング方法
JPWO2002044112A1 (ja) * 2000-11-30 2004-04-02 東洋水産株式会社 酵素に対する阻害物質の分子構造を設計する方法
WO2002057954A1 (en) * 2001-01-19 2002-07-25 Mitsubishi Chemical Corporation Method of constructing three dimensional structure of protein involving induced-fit and utilization thereof
US7001887B2 (en) * 2001-02-02 2006-02-21 Chugai Seiyaku Kabushiki Kaisha Peptide derivatives
WO2003072596A2 (en) * 2002-02-27 2003-09-04 Protein Mechanics, Inc. Clustering conformational variants of molecules and methods of use thereof
US6671628B2 (en) 2002-03-04 2003-12-30 Chemnavigator, Inc. Methods for identifying a molecule that may bind to a target molecule
AU2003221884A1 (en) 2002-04-10 2003-10-27 Transtech Pharma, Inc. System and method for data analysis, manipulation, and visualization
US20040034481A1 (en) * 2002-08-16 2004-02-19 Hurst John R. Methods for identifying a prospective binding site on a target molecule and for characterizing a site on a target molecule
AU2003261900A1 (en) * 2002-09-03 2004-03-29 Sei-Ichi Tanuma Method of designing physiologically active peptide and use thereof
WO2004075021A2 (en) * 2003-02-14 2004-09-02 Vertex Pharmaceuticals, Inc. Molecular modeling methods
JP4314128B2 (ja) 2004-02-24 2009-08-12 株式会社インシリコサイエンス タンパク質立体構造と誘導適合を利用したリガンド探索方法
JP2005250721A (ja) * 2004-03-03 2005-09-15 Hitachi High-Technologies Corp 蛋白質または高分子複合体の検索・照合方法及び装置
US20060052943A1 (en) * 2004-07-28 2006-03-09 Karthik Ramani Architectures, queries, data stores, and interfaces for proteins and drug molecules
JP4688467B2 (ja) * 2004-10-15 2011-05-25 株式会社菱化システム 受容体−リガンド安定複合体構造探索方法
JP2008538102A (ja) * 2005-03-03 2008-10-09 ザ バーナム インスティテュート フォー メディカル リサーチ バーチャルドッキングアプローチを適用したプロテインキナーゼｂ阻害剤のスクリーニング方法並びにそれにより見出された化合物及び組成物
US8145430B2 (en) 2005-03-11 2012-03-27 Schrodinger, Llc Predictive scoring function for estimating binding affinity
US20100261155A1 (en) * 2007-06-06 2010-10-14 Nationwide Children's Hospital, Inc. Methods and compositions relating to viral fusion proteins
JP5052985B2 (ja) * 2007-07-31 2012-10-17 住友重機械工業株式会社 分子シミュレーション方法、分子シミュレーション装置、分子シミュレーションプログラム、及び該プログラムを記録した記録媒体
US20090124579A1 (en) * 2007-11-09 2009-05-14 University Of South Carolina Systems and Methods For Determination of Compounds for Stimulation or Inhibition of Neocalcification
US10191033B2 (en) 2013-12-05 2019-01-29 The Broad Institute, Inc. Biomarkers for detecting pre-cachexia or cachexia and methods of treatment thereof
CN104750761B (zh) * 2013-12-31 2018-06-22 上海致化化学科技有限公司 分子结构数据库的建立方法及搜索方法
WO2017106196A1 (en) * 2015-12-14 2017-06-22 The Broad Institute, Inc. Compositions and methods for treating cardiac dysfunction
JP7139805B2 (ja) * 2018-09-11 2022-09-21 富士通株式会社 化合物探索装置、化合物探索方法、及び化合物探索プログラム
WO2020168507A1 (zh) * 2019-02-21 2020-08-27 深圳晶泰科技有限公司 分子对接云计算流程控制方法

Family Cites Families (9)

* Cited by examiner, † Cited by third party
Publication number Priority date Publication date Assignee Title
US5331573A (en) * 1990-12-14 1994-07-19 Balaji Vitukudi N Method of design of compounds that mimic conformational features of selected peptides
WO1993020525A1 (fr) 1992-03-27 1993-10-14 Akiko Itai Procede d'analyse de la structure d'un composite stable de biopolymere et de molecules de coordination
JP3256307B2 (ja) 1993-01-07 2002-02-12 昭子 板井 生理活性を有するリガンドの分子構造を構築する方法
US6081766A (en) * 1993-05-21 2000-06-27 Axys Pharmaceuticals, Inc. Machine-learning approach to modeling biological activity for molecular design and to modeling other characteristics
JP3785195B2 (ja) 1993-11-11 2006-06-14 昭子 板井 生理活性を有するリガンドの分子構造を構築する方法
JP3669704B2 (ja) * 1994-10-31 2005-07-13 昭子 板井 三次元構造データベースから新規リガンド化合物を検索する方法
AU7586696A (en) 1995-11-13 1997-06-05 Akiko Itai Design method of physiologically active compound
EP1010681A4 (en) 1995-12-28 2002-06-12 Akiko Itai PROCESS FOR THE PREPARATION OF A PHYSIOLOGICALLY ACTIVE COMPOUND
US6389978B1 (en) * 1999-11-12 2002-05-21 Manuel B. Hooper Gun barrel cleaning shell

Cited By (2)

* Cited by examiner, † Cited by third party
Publication number Priority date Publication date Assignee Title
KR100456627B1 (ko) * 2002-12-10 2004-11-10 한국전자통신연구원 3차원 구조기반의 거대분자의 기능 예측 시스템 및 그 방법
KR100839600B1 (ko) * 2006-12-04 2008-06-19 한국전자통신연구원 특이 결합부위 자동추출을 이용한 리간드 검색 장치 및 그방법

Also Published As

Publication number Publication date
CN1171160A (zh) 1998-01-21
US20010018682A1 (en) 2001-08-30
US20030061198A1 (en) 2003-03-27
EP0790567A4 (enExample) 1997-09-03
US6389378B2 (en) 2002-05-14
US20020111938A1 (en) 2002-08-15
EP0790567A1 (en) 1997-08-20
JP3669704B2 (ja) 2005-07-13
WO1996013785A1 (en) 1996-05-09
EP1944708A1 (en) 2008-07-16
CN1150478C (zh) 2004-05-19
US6490588B2 (en) 2002-12-03

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Legal Events

Date Code Title Description
PA0105 International application

Patent event date: 19970429

Patent event code: PA01051R01D

Comment text: International Patent Application

PG1501 Laying open of application
PC1203 Withdrawal of no request for examination
WITN Application deemed withdrawn, e.g. because no request for examination was filed or no examination fee was paid