WO1998038208A3 - Method of determining protein-ligand interactions via computer modeling - Google Patents

Method of determining protein-ligand interactions via computer modeling Download PDF

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Publication number
WO1998038208A3
WO1998038208A3 PCT/US1998/003951 US9803951W WO9838208A3 WO 1998038208 A3 WO1998038208 A3 WO 1998038208A3 US 9803951 W US9803951 W US 9803951W WO 9838208 A3 WO9838208 A3 WO 9838208A3
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WO
WIPO (PCT)
Prior art keywords
receptor
ligand
binding
protein
determining
Prior art date
Application number
PCT/US1998/003951
Other languages
French (fr)
Other versions
WO1998038208A2 (en
Inventor
Michael Sturgess
Original Assignee
Bearsden Bio Inc
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 Bearsden Bio Inc filed Critical Bearsden Bio Inc
Priority to JP53791798A priority Critical patent/JP2002513405A/en
Priority to CA002282357A priority patent/CA2282357A1/en
Priority to EP98910112A priority patent/EP1002288A2/en
Publication of WO1998038208A2 publication Critical patent/WO1998038208A2/en
Publication of WO1998038208A3 publication Critical patent/WO1998038208A3/en

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Classifications

    • 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
    • C—CHEMISTRY; METALLURGY
    • C07—ORGANIC CHEMISTRY
    • C07K—PEPTIDES
    • C07K14/00—Peptides having more than 20 amino acids; Gastrins; Somatostatins; Melanotropins; Derivatives thereof
    • C07K14/435—Peptides having more than 20 amino acids; Gastrins; Somatostatins; Melanotropins; Derivatives thereof from animals; from humans
    • C07K14/705—Receptors; Cell surface antigens; Cell surface determinants

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  • Chemical & Material Sciences (AREA)
  • Health & Medical Sciences (AREA)
  • Life Sciences & Earth Sciences (AREA)
  • Organic Chemistry (AREA)
  • General Health & Medical Sciences (AREA)
  • Genetics & Genomics (AREA)
  • Proteomics, Peptides & Aminoacids (AREA)
  • Molecular Biology (AREA)
  • Biochemistry (AREA)
  • Biophysics (AREA)
  • Medicinal Chemistry (AREA)
  • Zoology (AREA)
  • Immunology (AREA)
  • Toxicology (AREA)
  • Gastroenterology & Hepatology (AREA)
  • Cell Biology (AREA)
  • Analytical Chemistry (AREA)
  • Peptides Or Proteins (AREA)
  • Investigating Or Analysing Biological Materials (AREA)
  • Organic Low-Molecular-Weight Compounds And Preparation Thereof (AREA)

Abstract

Disclosed is a method of determining receptor-ligand affinities by constructing a receptor protein model, placing a ligand into the binding pocket portion of the receptor protein model, calculating the protein-ligand interaction energies and then predicting the ligand binding affinity for the receptor protein from a mathematical equation. This method provides for a way of determining receptor binding affinities of potential ligand molecules without the need of actually preparing these molecules in a laboratory and testing them by in vitro receptor binding assays. Such determinations are useful for identifying potential ligands of receptors for use in studying receptor binding, in studying receptor activities, as potential modulators of receptor activity, and as actual or lead compunds useful as therapeutics which modulate receptor activity.
PCT/US1998/003951 1997-02-28 1998-02-27 Method of determining protein-ligand interactions via computer modeling WO1998038208A2 (en)

Priority Applications (3)

Application Number Priority Date Filing Date Title
JP53791798A JP2002513405A (en) 1997-02-28 1998-02-27 Method for determining protein-ligand interaction by computer modeling
CA002282357A CA2282357A1 (en) 1997-02-28 1998-02-27 Method of determining protein-ligand interactions via computer modeling
EP98910112A EP1002288A2 (en) 1997-02-28 1998-02-27 Method of determining protein-ligand interactions via computer modeling

Applications Claiming Priority (2)

Application Number Priority Date Filing Date Title
US80880497A 1997-02-28 1997-02-28
US08/808,804 1997-02-28

Publications (2)

Publication Number Publication Date
WO1998038208A2 WO1998038208A2 (en) 1998-09-03
WO1998038208A3 true WO1998038208A3 (en) 1998-11-05

Family

ID=25199794

Family Applications (1)

Application Number Title Priority Date Filing Date
PCT/US1998/003951 WO1998038208A2 (en) 1997-02-28 1998-02-27 Method of determining protein-ligand interactions via computer modeling

Country Status (4)

Country Link
EP (1) EP1002288A2 (en)
JP (1) JP2002513405A (en)
CA (1) CA2282357A1 (en)
WO (1) WO1998038208A2 (en)

Families Citing this family (4)

* Cited by examiner, † Cited by third party
Publication number Priority date Publication date Assignee Title
AU2002237717A1 (en) * 2000-10-30 2002-05-27 Annovis, Inc. Method for modulation, stimulation, and inhibition of glutamate reuptake
AU2001245011B2 (en) * 2001-03-10 2007-09-20 Kent Ridge Digital Labs System and method for systematic prediction of ligand/receptor activity
WO2003040994A2 (en) * 2001-11-02 2003-05-15 Arqule, Inc. Cyp2c9 binding models
EP3906556A4 (en) * 2019-01-04 2022-09-28 Cyclica Inc. Method and system for predicting drug binding using synthetic data

Citations (3)

* Cited by examiner, † Cited by third party
Publication number Priority date Publication date Assignee Title
US5495423A (en) * 1993-10-25 1996-02-27 Trustees Of Boston University General strategy for vaccine and drug design
WO1996025387A1 (en) * 1995-02-15 1996-08-22 Symphony Pharmaceuticals, Inc. Alkylcarboxy amino acids-modulators of the kainate receptor
WO1997036252A1 (en) * 1996-03-22 1997-10-02 University Of Guelph Computational method for designing chemical structures having common functional characteristics

Patent Citations (3)

* Cited by examiner, † Cited by third party
Publication number Priority date Publication date Assignee Title
US5495423A (en) * 1993-10-25 1996-02-27 Trustees Of Boston University General strategy for vaccine and drug design
WO1996025387A1 (en) * 1995-02-15 1996-08-22 Symphony Pharmaceuticals, Inc. Alkylcarboxy amino acids-modulators of the kainate receptor
WO1997036252A1 (en) * 1996-03-22 1997-10-02 University Of Guelph Computational method for designing chemical structures having common functional characteristics

Also Published As

Publication number Publication date
WO1998038208A2 (en) 1998-09-03
CA2282357A1 (en) 1998-09-03
JP2002513405A (en) 2002-05-08
EP1002288A2 (en) 2000-05-24

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