EA199800843A1 - COMPUTER METHOD FOR CREATING CHEMICAL STRUCTURES WITH GENERAL FUNCTIONAL CHARACTERISTICS - Google Patents
COMPUTER METHOD FOR CREATING CHEMICAL STRUCTURES WITH GENERAL FUNCTIONAL CHARACTERISTICSInfo
- 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
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)
- Organic Low-Molecular-Weight Compounds And Preparation Thereof (AREA)
- Saccharide Compounds (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.
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)
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 |
AU2001215557A1 (en) * | 2000-11-30 | 2002-06-11 | 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)
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 |
-
1996
- 1996-03-22 EA EA199800843A patent/EA001095B1/en not_active IP Right Cessation
- 1996-03-22 WO PCT/CA1996/000166 patent/WO1997036252A1/en not_active Application Discontinuation
- 1996-03-22 EP EP96905638A patent/EP0888591A1/en not_active Withdrawn
- 1996-03-22 JP JP09533880A patent/JP2000507940A/en active Pending
Also Published As
Publication number | Publication date |
---|---|
EA001095B1 (en) | 2000-10-30 |
AU712188B2 (en) | 1999-10-28 |
AU4935096A (en) | 1997-10-17 |
JP2000507940A (en) | 2000-06-27 |
WO1997036252A1 (en) | 1997-10-02 |
EP0888591A1 (en) | 1999-01-07 |
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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 |