ATE359561T1 - Rechnerverfahren freie energieberechnung für ligandenentwurf verwendend und die voraussage von bindenden zielen - Google Patents

Rechnerverfahren freie energieberechnung für ligandenentwurf verwendend und die voraussage von bindenden zielen

Info

Publication number
ATE359561T1
ATE359561T1 AT98925162T AT98925162T ATE359561T1 AT E359561 T1 ATE359561 T1 AT E359561T1 AT 98925162 T AT98925162 T AT 98925162T AT 98925162 T AT98925162 T AT 98925162T AT E359561 T1 ATE359561 T1 AT E359561T1
Authority
AT
Austria
Prior art keywords
binding
targets
binding targets
optimal
protein
Prior art date
Application number
AT98925162T
Other languages
English (en)
Inventor
Ernesto Freire
Irene Luque
Original Assignee
Univ Johns Hopkins
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 Univ Johns Hopkins filed Critical Univ Johns Hopkins
Application granted granted Critical
Publication of ATE359561T1 publication Critical patent/ATE359561T1/de

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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
    • 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 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
    • G16B20/00—ICT specially adapted for functional genomics or proteomics, e.g. genotype-phenotype associations
    • G16B20/30—Detection of binding sites or motifs
    • C—CHEMISTRY; METALLURGY
    • C07—ORGANIC CHEMISTRY
    • C07K—PEPTIDES
    • C07K2299/00—Coordinates from 3D structures of peptides, e.g. proteins or enzymes
    • 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
    • G16B20/00—ICT specially adapted for functional genomics or proteomics, e.g. genotype-phenotype associations

Landscapes

  • Chemical & Material Sciences (AREA)
  • Life Sciences & Earth Sciences (AREA)
  • Physics & Mathematics (AREA)
  • Health & Medical Sciences (AREA)
  • Engineering & Computer Science (AREA)
  • Spectroscopy & Molecular Physics (AREA)
  • Bioinformatics & Cheminformatics (AREA)
  • Biophysics (AREA)
  • General Health & Medical Sciences (AREA)
  • Biotechnology (AREA)
  • Medical Informatics (AREA)
  • Bioinformatics & Computational Biology (AREA)
  • Theoretical Computer Science (AREA)
  • Evolutionary Biology (AREA)
  • Medicinal Chemistry (AREA)
  • Genetics & Genomics (AREA)
  • Analytical Chemistry (AREA)
  • Molecular Biology (AREA)
  • Proteomics, Peptides & Aminoacids (AREA)
  • Crystallography & Structural Chemistry (AREA)
  • Organic Chemistry (AREA)
  • Pharmacology & Pharmacy (AREA)
  • Biochemistry (AREA)
  • Peptides Or Proteins (AREA)
  • Medicines That Contain Protein Lipid Enzymes And Other Medicines (AREA)
  • Steroid Compounds (AREA)
AT98925162T 1997-06-02 1998-06-02 Rechnerverfahren freie energieberechnung für ligandenentwurf verwendend und die voraussage von bindenden zielen ATE359561T1 (de)

Applications Claiming Priority (2)

Application Number Priority Date Filing Date Title
US4827497P 1997-06-02 1997-06-02
US6649597P 1997-11-25 1997-11-25

Publications (1)

Publication Number Publication Date
ATE359561T1 true ATE359561T1 (de) 2007-05-15

Family

ID=26725962

Family Applications (1)

Application Number Title Priority Date Filing Date
AT98925162T ATE359561T1 (de) 1997-06-02 1998-06-02 Rechnerverfahren freie energieberechnung für ligandenentwurf verwendend und die voraussage von bindenden zielen

Country Status (7)

Country Link
US (3) US6226603B1 (de)
EP (1) EP1025521B1 (de)
AT (1) ATE359561T1 (de)
CA (1) CA2292697C (de)
DE (1) DE69837555T2 (de)
ES (1) ES2285774T3 (de)
WO (1) WO1998054665A1 (de)

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US20030032065A1 (en) * 2001-03-12 2003-02-13 Vince Hilser Ensemble-based strategy for the design of protein pharmaceuticals
WO2002073193A1 (en) * 2001-03-12 2002-09-19 Board Of Regents, The University Of Texas System Computer-based strategy for peptide and protein conformational ensemble enumeration and ligand affinity analysis
US7560424B2 (en) 2001-04-30 2009-07-14 Zystor Therapeutics, Inc. Targeted therapeutic proteins
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CA2487006A1 (en) * 2002-05-23 2003-12-04 Vince Hilser Predicting the significance of single nucleotide polymorphisms (snps) using ensemble-based structural energetics
DE60312330T2 (de) * 2002-06-10 2007-11-22 Algonomics N.V. Verfahren zur vorhersage der bindungsaffinität der mhc-peptid-komplexe
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
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US7610156B2 (en) 2003-03-31 2009-10-27 Xencor, Inc. Methods for rational pegylation of proteins
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US20090006059A1 (en) * 2007-06-27 2009-01-01 Nidhi Arora Systems and methods for mapping binding site volumes in macromolecules
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US8244504B1 (en) 2007-12-24 2012-08-14 The University Of North Carolina At Charlotte Computer implemented system for quantifying stability and flexibility relationships in macromolecules
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WO2013097012A1 (pt) * 2011-12-30 2013-07-04 Embrapa - Empresa Brasileira De Pesquisa Agropecuária Inibidores das enzimas poligalacturonases de fungos fitopatogênicos
US20130280238A1 (en) * 2012-04-24 2013-10-24 Laboratory Corporation Of America Holdings Methods and Systems for Identification of a Protein Binding Site
CN103870644B (zh) * 2014-03-11 2016-08-03 中国石油大学(华东) 一种识别MoP催化剂脱氮活性位的方法
JP6845157B2 (ja) 2015-05-01 2021-03-17 シュレーディンガー エルエルシーＳｃｈｒｏｄｉｎｇｅｒ，Ｌｌｃ 化合物の溶解度を予測するための物理学をベースにした計算方法
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IT201900022545A1 (it) 2019-11-29 2021-05-29 Univ Degli Studi Di Bari Aldo Moro Metodo per l’identificazione di regioni di legame specifiche di deidrogenasi fad/nadh-dipendenti di mammiferi e/o di microorganismi patogeni per uomo, altri mammiferi e piante, per il disegno di nuovi farmaci
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US5854992A (en) * 1996-09-26 1998-12-29 President And Fellows Of Harvard College System and method for structure-based drug design that includes accurate prediction of binding free energy

Also Published As

Publication number Publication date
WO1998054665A1 (en) 1998-12-03
EP1025521B1 (de) 2007-04-11
DE69837555T2 (de) 2007-12-20
US6772073B2 (en) 2004-08-03
CA2292697A1 (en) 1998-12-03
ES2285774T3 (es) 2007-11-16
US6226603B1 (en) 2001-05-01
CA2292697C (en) 2006-08-08
EP1025521A4 (de) 2000-11-29
DE69837555D1 (de) 2007-05-24
EP1025521A1 (de) 2000-08-09
US20050010368A1 (en) 2005-01-13
US20010000807A1 (en) 2001-05-03

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