ATE272596T1 - System und verfahren zum design von arzneimitteln,das auf einer struktur basiert und das eine genaue vorhersage der freien bindungsenergie ermöglicht - Google Patents

System und verfahren zum design von arzneimitteln,das auf einer struktur basiert und das eine genaue vorhersage der freien bindungsenergie ermöglicht

Info

Publication number
ATE272596T1
ATE272596T1 AT97944445T AT97944445T ATE272596T1 AT E272596 T1 ATE272596 T1 AT E272596T1 AT 97944445 T AT97944445 T AT 97944445T AT 97944445 T AT97944445 T AT 97944445T AT E272596 T1 ATE272596 T1 AT E272596T1
Authority
AT
Austria
Prior art keywords
designing
binding energy
products based
accurate prediction
medicinal products
Prior art date
Application number
AT97944445T
Other languages
English (en)
Inventor
Eugene I Shakhnovich
Robert S Dewitte
Original Assignee
Harvard College
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 Harvard College filed Critical Harvard College
Application granted granted Critical
Publication of ATE272596T1 publication Critical patent/ATE272596T1/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 [2D] or three-dimensional [3D] molecular structures, e.g. structural or functional relations or structure alignment
    • G16B15/30—Drug targeting using structural data; Docking or binding prediction
    • C—CHEMISTRY; METALLURGY
    • C07—ORGANIC CHEMISTRY
    • C07K—PEPTIDES
    • C07K1/00—General methods for the preparation of peptides, i.e. processes for the organic chemical preparation of peptides or proteins of any length
    • 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 [2D] or three-dimensional [3D] molecular structures, e.g. structural or functional relations or structure alignment
    • B—PERFORMING OPERATIONS; TRANSPORTING
    • B01—PHYSICAL OR CHEMICAL PROCESSES OR APPARATUS IN GENERAL
    • B01J—CHEMICAL OR PHYSICAL PROCESSES, e.g. CATALYSIS OR COLLOID CHEMISTRY; THEIR RELEVANT APPARATUS
    • B01J2219/00—Chemical, physical or physico-chemical processes in general; Their relevant apparatus
    • B01J2219/00274—Sequential or parallel reactions; Apparatus and devices for combinatorial chemistry or for making arrays; Chemical library technology
    • B01J2219/0068—Means for controlling the apparatus of the process
    • B01J2219/007—Simulation or vitual synthesis

Landscapes

  • Chemical & Material Sciences (AREA)
  • Life Sciences & Earth Sciences (AREA)
  • Spectroscopy & Molecular Physics (AREA)
  • Health & Medical Sciences (AREA)
  • Physics & Mathematics (AREA)
  • Engineering & Computer Science (AREA)
  • Biophysics (AREA)
  • General Health & Medical Sciences (AREA)
  • Bioinformatics & Cheminformatics (AREA)
  • Crystallography & Structural Chemistry (AREA)
  • Bioinformatics & Computational Biology (AREA)
  • Organic Chemistry (AREA)
  • Theoretical Computer Science (AREA)
  • Medicinal Chemistry (AREA)
  • Medical Informatics (AREA)
  • Evolutionary Biology (AREA)
  • Biotechnology (AREA)
  • Genetics & Genomics (AREA)
  • Analytical Chemistry (AREA)
  • Biochemistry (AREA)
  • Proteomics, Peptides & Aminoacids (AREA)
  • Pharmacology & Pharmacy (AREA)
  • Molecular Biology (AREA)
  • Information Retrieval, Db Structures And Fs Structures Therefor (AREA)
  • Medicines That Contain Protein Lipid Enzymes And Other Medicines (AREA)
  • Investigating Or Analysing Biological Materials (AREA)
  • Management, Administration, Business Operations System, And Electronic Commerce (AREA)
  • Radiation-Therapy Devices (AREA)
  • Adornments (AREA)
  • Organic Low-Molecular-Weight Compounds And Preparation Thereof (AREA)
  • Medicines Containing Antibodies Or Antigens For Use As Internal Diagnostic Agents (AREA)
  • Pharmaceuticals Containing Other Organic And Inorganic Compounds (AREA)
AT97944445T 1996-09-26 1997-09-25 System und verfahren zum design von arzneimitteln,das auf einer struktur basiert und das eine genaue vorhersage der freien bindungsenergie ermöglicht ATE272596T1 (de)

Applications Claiming Priority (2)

Application Number Priority Date Filing Date Title
US08/741,866 US5854992A (en) 1996-09-26 1996-09-26 System and method for structure-based drug design that includes accurate prediction of binding free energy
PCT/US1997/017201 WO1998013781A1 (en) 1996-09-26 1997-09-25 System and method for structure-based drug design that includes accurate prediction of binding free energy

Publications (1)

Publication Number Publication Date
ATE272596T1 true ATE272596T1 (de) 2004-08-15

Family

ID=24982533

Family Applications (1)

Application Number Title Priority Date Filing Date
AT97944445T ATE272596T1 (de) 1996-09-26 1997-09-25 System und verfahren zum design von arzneimitteln,das auf einer struktur basiert und das eine genaue vorhersage der freien bindungsenergie ermöglicht

Country Status (6)

Country Link
US (1) US5854992A (de)
EP (1) EP1021780B1 (de)
JP (1) JP2001501210A (de)
AT (1) ATE272596T1 (de)
DE (1) DE69730168D1 (de)
WO (1) WO1998013781A1 (de)

Families Citing this family (39)

* Cited by examiner, † Cited by third party
Publication number Priority date Publication date Assignee Title
WO1998054665A1 (en) * 1997-06-02 1998-12-03 The Johns Hopkins University Computer method utilizing free energy calculations for ligand design and the prediction of binding targets
US6310043B1 (en) 1998-08-07 2001-10-30 Governors Of The University Of Alberta Treatment of bacterial infections
US20020010550A1 (en) 1998-09-14 2002-01-24 George M. Grass Pharmacokinetic-based drug design tool and method
EP1140737A2 (de) * 1998-12-24 2001-10-10 Harvard University System und verfahren zum auf der struktur basierendem entwurf von arzneimitteln mit genauer vorhersage von freien bindungsenergien
US7912689B1 (en) * 1999-02-11 2011-03-22 Cambridgesoft Corporation Enhancing structure diagram generation through use of symmetry
US7295931B1 (en) 1999-02-18 2007-11-13 Cambridgesoft Corporation Deriving fixed bond information
US6850876B1 (en) * 1999-05-04 2005-02-01 Smithkline Beecham Corporation Cell based binning methods and cell coverage system for molecule selection
AU1760001A (en) * 1999-11-10 2001-06-06 Quest Diagnostics Investments Incorporated Use of computationally derived protein structures of genetic polymorphisms in pharmacogenomics and clinical applications
US6640191B1 (en) * 1999-12-30 2003-10-28 The Regents Of The University Of California Library design in combinatorial chemistry by Monte Carlo methods
WO2001066593A1 (en) * 2000-03-07 2001-09-13 Biomolecular Engineering Research Institute Structural coordinate of protein complex and utilization of the structural coordinate
WO2001071347A1 (en) * 2000-03-23 2001-09-27 California Institute Of Technology Method and apparatus for predicting ligand binding interactions
US6983233B1 (en) 2000-04-19 2006-01-03 Symyx Technologies, Inc. Combinatorial parameter space experiment design
US7272509B1 (en) * 2000-05-05 2007-09-18 Cambridgesoft Corporation Managing product information
US7356419B1 (en) 2000-05-05 2008-04-08 Cambridgesoft Corporation Deriving product information
US20020025535A1 (en) * 2000-06-15 2002-02-28 Diller David J. Prioritization of combinatorial library screening
US7065453B1 (en) * 2000-06-15 2006-06-20 Accelrys Software, Inc. Molecular docking technique for screening of combinatorial libraries
EP1350214A4 (de) * 2000-12-15 2009-06-10 Symyx Technologies Inc Verfahren und vorrichtungen zum entwurf hochdimensionaler kombinatorischer experimente
US20050074809A1 (en) * 2001-03-10 2005-04-07 Vladimir Brusic System and method for systematic prediction of ligand/receptor activity
EP1520244A4 (de) * 2001-10-23 2006-08-30 Pharmacogenetics Dev Company I Systeme und verfahren zum schnellen bewerten und entwerfen von molekülen für eine vorhergesagte biologische aktivität
US20090182542A9 (en) * 2001-12-22 2009-07-16 Hilton Jeremy P Hybrid classical-quantum computer architecture for molecular modeling
GB0213186D0 (en) * 2002-06-08 2002-07-17 Univ Dundee Methods
DE10230442B3 (de) * 2002-07-06 2004-02-19 Daimlerchrysler Ag Kraftübertragungselement
US20030125548A1 (en) * 2002-09-13 2003-07-03 Dorit Arad Molecules derived from mechanism based drug design
EP1644860A4 (de) * 2003-06-27 2008-08-06 Locus Pharmaceuticals Inc Verfahren und computerprogrammprodukt zum entdecken von drogen durch verwendung gewichteter grosser kanonischer metropolis-monte-carlo-stichproben
US20040267456A1 (en) * 2003-06-27 2004-12-30 Stephan Brunner Method and computer program product for drug discovery using weighted grand canonical metropolis Monte Carlo sampling
US7415361B2 (en) * 2003-12-09 2008-08-19 Locus Pharmaceuticals, Inc. Methods and systems for analyzing and determining ligand-residue interaction
US20050222776A1 (en) * 2004-03-31 2005-10-06 Locus Pharmaceuticals, Inc. Method for fragment preparation
US20070239366A1 (en) * 2004-06-05 2007-10-11 Hilton Jeremy P Hybrid classical-quantum computer architecture for molecular modeling
EP1763814A4 (de) * 2004-06-07 2008-12-10 Locus Pharmaceuticals Inc Identifikation von liganden für makromoleküle
WO2009048460A1 (en) * 2007-10-09 2009-04-16 Locus Pharmaceuticals, Inc. Methods and systems for grand canonical competitive simulation of molecular fragments
US20090094012A1 (en) * 2007-10-09 2009-04-09 Locus Pharmaceuticals, Inc. Methods and systems for grand canonical competitive simulation of molecular fragments
US20090171642A1 (en) * 2007-12-27 2009-07-02 Locus Pharmaceuticals, Inc. Methods and systems for improving free energy estimation of fragments
WO2010090700A2 (en) * 2009-01-21 2010-08-12 President And Fellows Of Harvard College Systems and methods for generating and/or characterizing molecules for pharmaceutical and other uses
IN2013MN01218A (de) 2010-11-22 2015-06-12 Boris Slavinovich Farber
US20140278295A1 (en) * 2013-03-15 2014-09-18 Schrodinger, Llc Cycle Closure Estimation of Relative Binding Affinities and Errors
JP6186785B2 (ja) * 2013-03-22 2017-08-30 富士通株式会社 結合自由エネルギーの算出方法、及び結合自由エネルギーの算出装置、プログラム、並びに化合物のスクリーニング方法
EP3203401A4 (de) * 2014-09-30 2018-08-08 Osaka University Vorrichtung, verfahren, programm und aufzeichnungsmedium, auf dem besagtes programm aufgezeichnet ist, zur berechnung von freier energie
US11728011B2 (en) 2019-04-29 2023-08-15 International Business Machines Corporation System and method for molecular design on a quantum computer
US10515715B1 (en) 2019-06-25 2019-12-24 Colgate-Palmolive Company Systems and methods for evaluating compositions

Family Cites Families (2)

* Cited by examiner, † Cited by third party
Publication number Priority date Publication date Assignee Title
US5434796A (en) * 1993-06-30 1995-07-18 Daylight Chemical Information Systems, Inc. Method and apparatus for designing molecules with desired properties by evolving successive populations
DK96093D0 (da) * 1993-08-25 1993-08-25 Symbicom Ab Improvements in molecular modelling and drug design

Also Published As

Publication number Publication date
JP2001501210A (ja) 2001-01-30
EP1021780B1 (de) 2004-08-04
WO1998013781A1 (en) 1998-04-02
EP1021780A1 (de) 2000-07-26
EP1021780A4 (de) 2000-11-29
DE69730168D1 (de) 2004-09-09
US5854992A (en) 1998-12-29

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