DE69329920T2 - Verfahren zur analyse der struktur von stabilen zusammengesetzten biopolymerligandmolekuelen - Google Patents

Verfahren zur analyse der struktur von stabilen zusammengesetzten biopolymerligandmolekuelen

Info

Publication number
DE69329920T2
DE69329920T2 DE69329920T DE69329920T DE69329920T2 DE 69329920 T2 DE69329920 T2 DE 69329920T2 DE 69329920 T DE69329920 T DE 69329920T DE 69329920 T DE69329920 T DE 69329920T DE 69329920 T2 DE69329920 T2 DE 69329920T2
Authority
DE
Germany
Prior art keywords
hydrogen
bonding
ligand molecules
biopolymer
ligand
Prior art date
Legal status (The legal status 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 status listed.)
Expired - Lifetime
Application number
DE69329920T
Other languages
English (en)
Other versions
DE69329920D1 (de
Inventor
Akiko Itai
Miho Yamada-Mizutani
Current Assignee (The listed assignees may be inaccurate. Google has not performed a legal analysis and makes no representation or warranty as to the accuracy of the list.)
Itai Akiko Tokio/tokyo Jp
Institute of Medicinal Molecular Design Inc IMMD
Original Assignee
Individual
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 Individual filed Critical Individual
Application granted granted Critical
Publication of DE69329920D1 publication Critical patent/DE69329920D1/de
Publication of DE69329920T2 publication Critical patent/DE69329920T2/de
Anticipated expiration legal-status Critical
Expired - Lifetime legal-status Critical Current

Links

Classifications

    • 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
    • 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

Landscapes

  • Life Sciences & Earth Sciences (AREA)
  • Spectroscopy & Molecular Physics (AREA)
  • Physics & Mathematics (AREA)
  • Chemical & Material Sciences (AREA)
  • Engineering & Computer Science (AREA)
  • Bioinformatics & Cheminformatics (AREA)
  • Health & Medical Sciences (AREA)
  • Medical Informatics (AREA)
  • Biophysics (AREA)
  • Crystallography & Structural Chemistry (AREA)
  • Bioinformatics & Computational Biology (AREA)
  • Biotechnology (AREA)
  • Evolutionary Biology (AREA)
  • General Health & Medical Sciences (AREA)
  • Theoretical Computer Science (AREA)
  • Pharmacology & Pharmacy (AREA)
  • Medicinal Chemistry (AREA)
  • Organic Low-Molecular-Weight Compounds And Preparation Thereof (AREA)
  • Investigating Or Analysing Biological Materials (AREA)
  • Information Retrieval, Db Structures And Fs Structures Therefor (AREA)
DE69329920T 1992-03-27 1993-03-26 Verfahren zur analyse der struktur von stabilen zusammengesetzten biopolymerligandmolekuelen Expired - Lifetime DE69329920T2 (de)

Applications Claiming Priority (2)

Application Number Priority Date Filing Date Title
JP11948492 1992-03-27
PCT/JP1993/000365 WO1993020525A1 (en) 1992-03-27 1993-03-26 Method of searching the structure of stable biopolymer-ligand molecule composite

Publications (2)

Publication Number Publication Date
DE69329920D1 DE69329920D1 (de) 2001-03-15
DE69329920T2 true DE69329920T2 (de) 2001-09-27

Family

ID=14762427

Family Applications (1)

Application Number Title Priority Date Filing Date
DE69329920T Expired - Lifetime DE69329920T2 (de) 1992-03-27 1993-03-26 Verfahren zur analyse der struktur von stabilen zusammengesetzten biopolymerligandmolekuelen

Country Status (5)

Country Link
US (3) US5642292A (de)
EP (1) EP0633534B1 (de)
AT (1) ATE199109T1 (de)
DE (1) DE69329920T2 (de)
WO (1) WO1993020525A1 (de)

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EP0790567A1 (de) 1994-10-31 1997-08-20 ITAI, Akiko Verfahren zum auffinden von neuen ligand-verbindungen in einer dreidimensionalen strukturdatenbank
DE69638114D1 (de) 1995-11-13 2010-03-04 Inst Med Molecular Design Inc Verfahren zum entwurf einer physiologisch aktiven verbindung
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AU7936698A (en) 1997-07-03 1999-01-25 Akiko Itai Method for inferring protein functions with the use of ligand data base
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US6859736B2 (en) 2000-04-03 2005-02-22 The Board Of Trustees Of The Lealand Stanford Junior University Method for protein structure alignment
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WO2002044112A1 (fr) * 2000-11-30 2002-06-06 Toyo Suisan Kaisha, Ltd Procede de conception de la structure moleculaire d'un inhibiteur d'enzyme
US20050159901A1 (en) * 2001-04-02 2005-07-21 Astex Technology Limited Crystal structure of cytochrome P450
US20060234365A1 (en) * 2001-04-02 2006-10-19 Alison Ward Methods of purification of cytochrome P450 proteins
WO2002083947A1 (fr) * 2001-04-10 2002-10-24 Kyoji Ogoshi Procede d'examen destine a evaluer un traitement contre le cancer, reactif d'examen et procede de selection d'un remede contre le cancer
CN1533400A (zh) * 2001-04-10 2004-09-29 ����˹̩����ҩ��˾ 用于药物发现的探针、系统和方法
WO2003014308A2 (en) * 2001-08-07 2003-02-20 Sunesis Pharmaceuticals, Inc. Cysteine mutants and methods for detecting ligand binding to biological molecules
US20040053383A1 (en) * 2001-10-25 2004-03-18 Astex Technology Ltd. Crystals of cytochrome P450 2C9, structures thereof and their use
ATE340190T1 (de) * 2001-10-25 2006-10-15 Astex Therapeutics Ltd Cytochrome p450 2c9 kristalle, strukturen und dessen verwendung
US20060116826A1 (en) * 2001-10-25 2006-06-01 Astex Therapeutics Limited Crystals of cytochrome P450 2C9, structures thereof and their use
JP2005537780A (ja) * 2002-01-31 2005-12-15 サーントル ナスィヨナル ドゥ ラ ルシェルシュ スイヤンティフィック （セ エヌ エール エス） エストロゲン関連レセプター３（ｅｒｒ３）のリガンド結合性ポケットペプチドフラグメントおよびその使用
AU2003224651A1 (en) * 2002-02-27 2003-09-09 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
JP2003317118A (ja) * 2002-04-22 2003-11-07 Japan Science & Technology Corp 分子間相互作用を構造に基づき判定するための支援システム
CA2487454A1 (en) * 2002-05-28 2003-12-04 The Trustees Of The University Of Pennsylvania Methods, systems, and computer program products for computational analysis and design of amphiphilic polymers
DE02735610T1 (de) * 2002-05-30 2005-06-23 Astex Technology Ltd., Cambridge Methoden zur reinigung von cytochrom p450 proteinen und deren kristallisierung
WO2003107218A1 (ja) * 2002-05-31 2003-12-24 セレスター・レキシコ・サイエンシズ株式会社 相互作用予測装置
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
CA2497477A1 (en) 2002-09-03 2004-03-18 Sei-Ichi Tanuma Method of designing physiologically active peptide and use thereof
KR100470977B1 (ko) * 2002-09-23 2005-03-10 학교법인 인하학원 대규모 단백질 상호작용 데이터의 효율적 시각화 기법
US8461155B2 (en) * 2003-09-22 2013-06-11 University Of Connecticut Sclerostin and the inhibition of WNT signaling and bone formation
DE10355066A1 (de) * 2003-11-25 2005-06-23 Basf Ag Verfahren zur asymmetrischen Synthese
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
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
JP2006189984A (ja) * 2004-12-28 2006-07-20 Advance Soft Kk タンパク質の全電子波動関数計算におけるタンパク質立体構造データの前処理法
WO2007011748A2 (en) * 2005-07-14 2007-01-25 Molsoft, Llc Structured documents for displaying and interaction with three dimensional objects
DE102005061270A1 (de) * 2005-12-20 2007-06-28 Universität Hamburg Screening-Verfahren
US10253084B2 (en) 2007-06-21 2019-04-09 California Institute Of Technology Methods for predicting three-dimensional structures for alpha helical membrane proteins and their use in design of selective ligands
US20110144966A1 (en) * 2009-11-11 2011-06-16 Goddard Iii William A Methods for prediction of binding poses of a molecule
GB201310544D0 (en) 2013-06-13 2013-07-31 Ucb Pharma Sa Obtaining an improved therapeutic ligand
EP3026588A1 (de) * 2014-11-25 2016-06-01 Inria Institut National de Recherche en Informatique et en Automatique Wechselwirkungsparameter für Eingabesatz von molekularen Strukturen
GB2536939A (en) 2015-04-01 2016-10-05 Isis Innovation Method for designing alloys
JP7112312B2 (ja) * 2018-10-26 2022-08-03 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

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JPS58175077A (ja) * 1982-04-07 1983-10-14 Nippon Kagaku Gijutsu Joho Center 化合物の立体化学情報記憶方法及び装置
JPS61223941A (ja) * 1985-03-29 1986-10-04 Kagaku Joho Kyokai 化学構造の検索方法
US4908773A (en) * 1987-04-06 1990-03-13 Genex Corporation Computer designed stabilized proteins and method for producing same
US4855931A (en) * 1988-03-25 1989-08-08 Yale University Stochastic method for finding molecular conformations
US5496938A (en) * 1990-06-11 1996-03-05 Nexstar Pharmaceuticals, Inc. Nucleic acid ligands to HIV-RT and HIV-1 rev
US5331573A (en) * 1990-12-14 1994-07-19 Balaji Vitukudi N Method of design of compounds that mimic conformational features of selected peptides
US5386507A (en) * 1991-07-18 1995-01-31 Teig; Steven L. Computer graphics system for selectively modelling molecules and investigating the chemical and physical properties thereof
WO1993020525A1 (en) * 1992-03-27 1993-10-14 Akiko Itai Method of searching the structure of stable biopolymer-ligand molecule composite
IS2334B (is) * 1992-09-08 2008-02-15 Vertex Pharmaceuticals Inc., (A Massachusetts Corporation) Aspartyl próteasi hemjari af nýjum flokki súlfonamíða
US5495423A (en) * 1993-10-25 1996-02-27 Trustees Of Boston University General strategy for vaccine and drug design

Also Published As

Publication number Publication date
US20060100789A1 (en) 2006-05-11
US6308145B1 (en) 2001-10-23
EP0633534A1 (de) 1995-01-11
ATE199109T1 (de) 2001-02-15
EP0633534A4 (de) 1994-11-14
DE69329920D1 (de) 2001-03-15
EP0633534B1 (de) 2001-02-07
US5642292A (en) 1997-06-24
WO1993020525A1 (en) 1993-10-14

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Legal Events

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8364 No opposition during term of opposition
8327 Change in the person/name/address of the patent owner

Owner name: INSTITUTE OF MEDICINAL MOLECULAR DESIGN, INC.,, JP

Owner name: ITAI, AKIKO, TOKIO/TOKYO, JP