WO1996006391A3 - Relational database management system for chemical structure storage, searching and retrieval - Google Patents

Relational database management system for chemical structure storage, searching and retrieval Download PDF

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Publication number
WO1996006391A3
WO1996006391A3 PCT/US1995/010171 US9510171W WO9606391A3 WO 1996006391 A3 WO1996006391 A3 WO 1996006391A3 US 9510171 W US9510171 W US 9510171W WO 9606391 A3 WO9606391 A3 WO 9606391A3
Authority
WO
WIPO (PCT)
Prior art keywords
chemical
information
searching
user
relational database
Prior art date
Application number
PCT/US1995/010171
Other languages
French (fr)
Other versions
WO1996006391A2 (en
Inventor
Jeffrey Moore
Joanne Brazil
Jeffrey R Hoover
Original Assignee
Psi Int Inc
Jeffrey Moore
Joanne Brazil
Jeffrey R Hoover
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 Psi Int Inc, Jeffrey Moore, Joanne Brazil, Jeffrey R Hoover filed Critical Psi Int Inc
Priority to EP95929457A priority Critical patent/EP0777882A4/en
Priority to JP50813396A priority patent/JP3193383B2/en
Priority to AU33202/95A priority patent/AU3320295A/en
Publication of WO1996006391A2 publication Critical patent/WO1996006391A2/en
Publication of WO1996006391A3 publication Critical patent/WO1996006391A3/en

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Classifications

    • 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
    • G16C20/90—Programming languages; Computing architectures; Database systems; Data warehousing
    • 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
    • G16C20/40—Searching chemical structures or physicochemical data
    • Y—GENERAL TAGGING OF NEW TECHNOLOGICAL DEVELOPMENTS; GENERAL TAGGING OF CROSS-SECTIONAL TECHNOLOGIES SPANNING OVER SEVERAL SECTIONS OF THE IPC; TECHNICAL SUBJECTS COVERED BY FORMER USPC CROSS-REFERENCE ART COLLECTIONS [XRACs] AND DIGESTS
    • Y10—TECHNICAL SUBJECTS COVERED BY FORMER USPC
    • Y10S—TECHNICAL SUBJECTS COVERED BY FORMER USPC CROSS-REFERENCE ART COLLECTIONS [XRACs] AND DIGESTS
    • Y10S707/00—Data processing: database and file management or data structures
    • Y10S707/912—Applications of a database
    • Y10S707/941—Human sciences
    • Y—GENERAL TAGGING OF NEW TECHNOLOGICAL DEVELOPMENTS; GENERAL TAGGING OF CROSS-SECTIONAL TECHNOLOGIES SPANNING OVER SEVERAL SECTIONS OF THE IPC; TECHNICAL SUBJECTS COVERED BY FORMER USPC CROSS-REFERENCE ART COLLECTIONS [XRACs] AND DIGESTS
    • Y10—TECHNICAL SUBJECTS COVERED BY FORMER USPC
    • Y10S—TECHNICAL SUBJECTS COVERED BY FORMER USPC CROSS-REFERENCE ART COLLECTIONS [XRACs] AND DIGESTS
    • Y10S707/00—Data processing: database and file management or data structures
    • Y10S707/953—Organization of data
    • Y10S707/954—Relational
    • Y—GENERAL TAGGING OF NEW TECHNOLOGICAL DEVELOPMENTS; GENERAL TAGGING OF CROSS-SECTIONAL TECHNOLOGIES SPANNING OVER SEVERAL SECTIONS OF THE IPC; TECHNICAL SUBJECTS COVERED BY FORMER USPC CROSS-REFERENCE ART COLLECTIONS [XRACs] AND DIGESTS
    • Y10—TECHNICAL SUBJECTS COVERED BY FORMER USPC
    • Y10S—TECHNICAL SUBJECTS COVERED BY FORMER USPC CROSS-REFERENCE ART COLLECTIONS [XRACs] AND DIGESTS
    • Y10S707/00—Data processing: database and file management or data structures
    • Y10S707/99931—Database or file accessing
    • Y10S707/99933—Query processing, i.e. searching

Abstract

A chemical structure search system and method which capitalizes on the strengths of relational database technology, by allowing a user to optimally (62) store and search (66) chemical structure information, including information related to multivalued atoms, multi-typed bonds, and Markush searching. The system provides a complete chemical information system, with capabilities for exact structure, substructure, key, chemical name and molecular formula searching, registration of new molecules, structure import/export and data editing. The system also has dynamic querying capabilities (68) which allow the user to be notified of any new chemicals that are entered into the database that are responsive to previously run queries. Furthermore, structure classes allow a user to store information about types of chemical structures, such as steroids, and to re-use the structure classes and queries without re-entry of the information.
PCT/US1995/010171 1994-08-10 1995-08-10 Relational database management system for chemical structure storage, searching and retrieval WO1996006391A2 (en)

Priority Applications (3)

Application Number Priority Date Filing Date Title
EP95929457A EP0777882A4 (en) 1994-08-10 1995-08-10 Relational database management system for chemical structure storage, searching and retrieval
JP50813396A JP3193383B2 (en) 1994-08-10 1995-08-10 A relational database management system for storage and retrieval of chemical structures.
AU33202/95A AU3320295A (en) 1994-08-10 1995-08-10 Relational database management system for chemical struture storage, searching and retrieval

Applications Claiming Priority (2)

Application Number Priority Date Filing Date Title
US08/288,503 US5577239A (en) 1994-08-10 1994-08-10 Chemical structure storage, searching and retrieval system
US08/288,503 1994-08-10

Publications (2)

Publication Number Publication Date
WO1996006391A2 WO1996006391A2 (en) 1996-02-29
WO1996006391A3 true WO1996006391A3 (en) 1996-05-09

Family

ID=23107396

Family Applications (1)

Application Number Title Priority Date Filing Date
PCT/US1995/010171 WO1996006391A2 (en) 1994-08-10 1995-08-10 Relational database management system for chemical structure storage, searching and retrieval

Country Status (5)

Country Link
US (3) US5577239A (en)
EP (1) EP0777882A4 (en)
JP (1) JP3193383B2 (en)
AU (1) AU3320295A (en)
WO (1) WO1996006391A2 (en)

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US5577239A (en) 1996-11-19
EP0777882A2 (en) 1997-06-11
JPH10507285A (en) 1998-07-14
US6304869B1 (en) 2001-10-16
JP3193383B2 (en) 2001-07-30
WO1996006391A2 (en) 1996-02-29
EP0777882A4 (en) 1997-12-29
US5950192A (en) 1999-09-07
AU3320295A (en) 1996-03-14

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