CN1150478C - 从三维结构数据库检索新的配位化合物的方法 - Google Patents

从三维结构数据库检索新的配位化合物的方法 Download PDF

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Publication number
CN1150478C
CN1150478C CNB951969684A CN95196968A CN1150478C CN 1150478 C CN1150478 C CN 1150478C CN B951969684 A CNB951969684 A CN B951969684A CN 95196968 A CN95196968 A CN 95196968A CN 1150478 C CN1150478 C CN 1150478C
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China
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test compound
compound
database
hydrogen
biopolymer
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CNB951969684A
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Chinese (zh)
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CN1171160A (zh
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�微����
板井昭子
水谷实穗
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Itai Akiko
Medicinal Mocule Design & Research Inst Co Ltd
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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

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  • 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)
CNB951969684A 1994-10-31 1995-10-30 从三维结构数据库检索新的配位化合物的方法 Expired - Fee Related CN1150478C (zh)

Applications Claiming Priority (3)

Application Number Priority Date Filing Date Title
JP267688/94 1994-10-31
JP267688/1994 1994-10-31
JP26768894 1994-10-31

Publications (2)

Publication Number Publication Date
CN1171160A CN1171160A (zh) 1998-01-21
CN1150478C true CN1150478C (zh) 2004-05-19

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CNB951969684A Expired - Fee Related CN1150478C (zh) 1994-10-31 1995-10-30 从三维结构数据库检索新的配位化合物的方法

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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)

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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
KR100456627B1 (ko) * 2002-12-10 2004-11-10 한국전자통신연구원 3차원 구조기반의 거대분자의 기능 예측 시스템 및 그 방법
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
KR100839600B1 (ko) * 2006-12-04 2008-06-19 한국전자통신연구원 특이 결합부위 자동추출을 이용한 리간드 검색 장치 및 그방법
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

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* 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

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
KR970707500A (ko) 1997-12-01
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
US6490588B2 (en) 2002-12-03

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Owner name: AKIKO ITAI; DRUG MOLECULAR DESIGN INSTITUTE CO.,

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Effective date: 20071116

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Address after: Tokyo, Japan, Japan

Co-patentee after: Medicinal Mocule Design & Research Inst. Co. Ltd.

Patentee after: Itai Akiko

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Patentee before: Itai Akiko

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CF01 Termination of patent right due to non-payment of annual fee

Granted publication date: 20040519

Termination date: 20111030