EA199800843A1 - COMPUTER METHOD FOR CREATING CHEMICAL STRUCTURES WITH GENERAL FUNCTIONAL CHARACTERISTICS - Google Patents

COMPUTER METHOD FOR CREATING CHEMICAL STRUCTURES WITH GENERAL FUNCTIONAL CHARACTERISTICS

Info

Publication number
EA199800843A1
EA199800843A1 EA199800843A EA199800843A EA199800843A1 EA 199800843 A1 EA199800843 A1 EA 199800843A1 EA 199800843 A EA199800843 A EA 199800843A EA 199800843 A EA199800843 A EA 199800843A EA 199800843 A1 EA199800843 A1 EA 199800843A1
Authority
EA
Eurasian Patent Office
Prior art keywords
receptors
chemical structures
modeled
functional characteristics
computer method
Prior art date
Application number
EA199800843A
Other languages
Russian (ru)
Other versions
EA001095B1 (en
Inventor
Джонатан М. Шмидт
Original Assignee
Юниверсити Оф Гуелф
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 Юниверсити Оф Гуелф filed Critical Юниверсити Оф Гуелф
Publication of EA199800843A1 publication Critical patent/EA199800843A1/en
Publication of EA001095B1 publication Critical patent/EA001095B1/en

Links

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
    • 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
    • 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
    • G16B20/00—ICT specially adapted for functional genomics or proteomics, e.g. genotype-phenotype associations
    • G16B20/20—Allele or variant detection, e.g. single nucleotide polymorphism [SNP] detection
    • 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
    • G16B20/50—Mutagenesis
    • G—PHYSICS
    • G16—INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
    • G16C—COMPUTATIONAL CHEMISTRY; CHEMOINFORMATICS; COMPUTATIONAL MATERIALS SCIENCE
    • G16C20/00—Chemoinformatics, i.e. ICT specially adapted for the handling of physicochemical or structural data of chemical particles, elements, compounds or mixtures
    • G16C20/50—Molecular design, e.g. of drugs
    • 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

Landscapes

  • Health & Medical Sciences (AREA)
  • Life Sciences & Earth Sciences (AREA)
  • Engineering & Computer Science (AREA)
  • Bioinformatics & Cheminformatics (AREA)
  • Physics & Mathematics (AREA)
  • Chemical & Material Sciences (AREA)
  • Spectroscopy & Molecular Physics (AREA)
  • General Health & Medical Sciences (AREA)
  • Bioinformatics & Computational Biology (AREA)
  • Theoretical Computer Science (AREA)
  • Biophysics (AREA)
  • Biotechnology (AREA)
  • Evolutionary Biology (AREA)
  • Medical Informatics (AREA)
  • Proteomics, Peptides & Aminoacids (AREA)
  • Molecular Biology (AREA)
  • Genetics & Genomics (AREA)
  • Analytical Chemistry (AREA)
  • Medicinal Chemistry (AREA)
  • Pharmacology & Pharmacy (AREA)
  • Crystallography & Structural Chemistry (AREA)
  • Organic Chemistry (AREA)
  • Computing Systems (AREA)
  • Biochemistry (AREA)
  • Information Retrieval, Db Structures And Fs Structures Therefor (AREA)
  • Saccharide Compounds (AREA)
  • Organic Low-Molecular-Weight Compounds And Preparation Thereof (AREA)

Abstract

Данное изобретение относится к компьютерным методам создания химических структур, обладающих общими полезными функциональными свойствами, основанными на специфических комбинациях пространственной конфигурации и сродстве к связыванию. Более конкретно, данное изобретение предусматривает метод получения моделированных при помощи компьютера рецепторов, которые функционально имитируют биологические рецепторы. Создаются моделированные рецепторы, проявляющие оптимизированное селективное сродство к молекулам известных мишеней. Затем генерируются и выделяются химические структуры, проявляющие селективное сродство к моделированным рецепторам.Международная заявка была опубликована вместе с отчетом о международном поиске.This invention relates to computer methods for creating chemical structures that have common useful functional properties based on specific combinations of spatial configuration and affinity for binding. More specifically, this invention provides a method for obtaining computer-modeled receptors that functionally mimic biological receptors. Modeled receptors are created that exhibit optimized selective affinity for known target molecules. Then chemical structures are generated and released that exhibit selective affinity for the modeled receptors. The international application was published along with an international search report.

EA199800843A 1996-03-22 1996-03-22 Computational method for designing chemical structures having common functional characteristics EA001095B1 (en)

Applications Claiming Priority (1)

Application Number Priority Date Filing Date Title
PCT/CA1996/000166 WO1997036252A1 (en) 1996-03-22 1996-03-22 Computational method for designing chemical structures having common functional characteristics

Publications (2)

Publication Number Publication Date
EA199800843A1 true EA199800843A1 (en) 1999-02-25
EA001095B1 EA001095B1 (en) 2000-10-30

Family

ID=4173144

Family Applications (1)

Application Number Title Priority Date Filing Date
EA199800843A EA001095B1 (en) 1996-03-22 1996-03-22 Computational method for designing chemical structures having common functional characteristics

Country Status (4)

Country Link
EP (1) EP0888591A1 (en)
JP (1) JP2000507940A (en)
EA (1) EA001095B1 (en)
WO (1) WO1997036252A1 (en)

Families Citing this family (7)

* Cited by examiner, † Cited by third party
Publication number Priority date Publication date Assignee Title
CA2282357A1 (en) * 1997-02-28 1998-09-03 Bearsden Bio, Inc. Method of determining protein-ligand interactions via computer modeling
US20040038429A1 (en) * 2000-11-14 2004-02-26 Shuichi Hirono Method of searching for novel lead compound
WO2002044112A1 (en) * 2000-11-30 2002-06-06 Toyo Suisan Kaisha, Ltd Method of designing the molecular structure of inhibitor to enzyme
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
JP4572304B2 (en) * 2004-01-27 2010-11-04 独立行政法人情報通信研究機構 Chemical genetic programming device and chemical genetic programming method
GB0518558D0 (en) 2005-09-12 2005-10-19 Givaudan Sa Improvements in or related to organic compounds
US20180137256A1 (en) * 2016-11-16 2018-05-17 Paul MERRITHEW System and method of calculating the structure and properties of chemicals

Family Cites Families (2)

* Cited by examiner, † Cited by third party
Publication number Priority date Publication date Assignee Title
US5025388A (en) * 1988-08-26 1991-06-18 Cramer Richard D Iii Comparative molecular field analysis (CoMFA)
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

Also Published As

Publication number Publication date
WO1997036252A1 (en) 1997-10-02
AU712188B2 (en) 1999-10-28
AU4935096A (en) 1997-10-17
JP2000507940A (en) 2000-06-27
EP0888591A1 (en) 1999-01-07
EA001095B1 (en) 2000-10-30

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Legal Events

Date Code Title Description
MM4A Lapse of a eurasian patent due to non-payment of renewal fees within the time limit in the following designated state(s)

Designated state(s): AM AZ BY KZ KG MD TJ TM RU