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ATE199109T1 - Verfahren zur analyse der struktur von stabilen zusammengesetzten biopolymerligandmolekuelen - Google Patents

Verfahren zur analyse der struktur von stabilen zusammengesetzten biopolymerligandmolekuelen

Info

Publication number
ATE199109T1
ATE199109T1 AT93906826T AT93906826T ATE199109T1 AT E199109 T1 ATE199109 T1 AT E199109T1 AT 93906826 T AT93906826 T AT 93906826T AT 93906826 T AT93906826 T AT 93906826T AT E199109 T1 ATE199109 T1 AT E199109T1
Authority
AT
Austria
Prior art keywords
hydrogen
bonding
ligand molecules
biopolymer
ligand
Prior art date
Application number
AT93906826T
Other languages
English (en)
Inventor
Akiko Itai
Miho Yamada-Mizutani
Original Assignee
Akiko Itai
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 Akiko Itai filed Critical Akiko Itai
Application granted granted Critical
Publication of ATE199109T1 publication Critical patent/ATE199109T1/de

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
    • 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

  • 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)
AT93906826T 1992-03-27 1993-03-26 Verfahren zur analyse der struktur von stabilen zusammengesetzten biopolymerligandmolekuelen ATE199109T1 (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 (1)

Publication Number Publication Date
ATE199109T1 true ATE199109T1 (de) 2001-02-15

Family

ID=14762427

Family Applications (1)

Application Number Title Priority Date Filing Date
AT93906826T ATE199109T1 (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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ATE199109T1 (de) * 1992-03-27 2001-02-15 Akiko Itai Verfahren zur analyse der struktur von stabilen zusammengesetzten biopolymerligandmolekuelen
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
CA2237872A1 (en) 1995-11-13 1997-05-22 Akiko Itai Design method of physiologically active compound
AU1152897A (en) * 1995-12-28 1997-07-28 Akiko Itai Preparation method of physiologically active compound
US6549900B2 (en) 1995-12-28 2003-04-15 Akiko Itai Method for creating physiologically active compounds
US5866343A (en) * 1997-04-15 1999-02-02 Universite De Montreal Energetically favorable binding site determination between two molecules
EP1025521B1 (de) * 1997-06-02 2007-04-11 The Johns Hopkins University Rechnerverfahren freie energieberechnung für ligandenentwurf verwendend und die voraussage von bindenden zielen
AU7936698A (en) 1997-07-03 1999-01-25 Akiko Itai Method for inferring protein functions with the use of ligand data base
JP2000178209A (ja) * 1998-12-15 2000-06-27 Mitsubishi Chemicals Corp 分子設計装置及び方法並びに情報記憶媒体
WO2001075436A1 (en) * 2000-04-03 2001-10-11 Board Of Trustees Of The Leland Stanford Junior University A method for protein structure alignment
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EP1344761A4 (de) * 2000-11-30 2008-04-16 Toyo Suisan Kaisha Verfahren für das entwerfen der molekularen struktur eines enzyminhibitors
US20060234365A1 (en) * 2001-04-02 2006-10-19 Alison Ward Methods of purification of cytochrome P450 proteins
US20050159901A1 (en) * 2001-04-02 2005-07-21 Astex Technology Limited Crystal structure of cytochrome P450
CA2442654A1 (en) * 2001-04-10 2002-10-10 Transtech Pharma, Inc. Probes, systems, and methods for drug discovery
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
WO2003014308A2 (en) * 2001-08-07 2003-02-20 Sunesis Pharmaceuticals, Inc. Cysteine mutants and methods for detecting ligand binding to biological molecules
US20060116826A1 (en) * 2001-10-25 2006-06-01 Astex Therapeutics Limited Crystals of cytochrome P450 2C9, structures thereof and their use
DE60214869T2 (de) * 2001-10-25 2007-04-12 Astex Technology Ltd., Cambridge Cytochrome p450 2c9 kristalle, strukturen und dessen verwendung
US20040053383A1 (en) * 2001-10-25 2004-03-18 Astex Technology Ltd. Crystals of cytochrome P450 2C9, structures thereof and their use
WO2003064468A2 (en) * 2002-01-31 2003-08-07 Centre National De La Recherche Scientifique (Cnrs) The ligand binding pocket peptide fragment of estrogen-related receptor 3 (err3), its crystal structure, and uses thereof
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AU2003231879A1 (en) * 2002-05-28 2003-12-12 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
EP1510943A4 (de) * 2002-05-31 2007-05-09 Celestar Lexico Sciences Inc Interaktionsvorhersageeinrichtung
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
US7660677B2 (en) 2002-09-03 2010-02-09 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
WO2008157729A2 (en) 2007-06-21 2008-12-24 California Institute Of Technology Methods for predicting three-dimensional structures for alpha helical membrane proteins and their use in design of selective ligands
US20110112818A1 (en) * 2009-11-11 2011-05-12 Goddard Iii William A Methods for prediction of binding site structure in proteins and/or identification of ligand poses
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
CN114792549B (zh) * 2022-04-12 2024-12-10 华南理工大学 一种离子氢键交联超分子网络的分子模拟方法
WO2025094953A1 (ja) * 2023-10-30 2025-05-08 中外製薬株式会社 推定システム、分子の立体配座の推定方法、および推定プログラム

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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
ATE199109T1 (de) * 1992-03-27 2001-02-15 Akiko Itai Verfahren zur analyse der struktur von stabilen zusammengesetzten biopolymerligandmolekuelen
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
DE69329920T2 (de) 2001-09-27
EP0633534B1 (de) 2001-02-07
WO1993020525A1 (en) 1993-10-14
EP0633534A1 (de) 1995-01-11
US20060100789A1 (en) 2006-05-11
EP0633534A4 (de) 1994-11-14
US5642292A (en) 1997-06-24
DE69329920D1 (de) 2001-03-15
US6308145B1 (en) 2001-10-23

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