AU2001261311A1 - Chemical structure identification - Google Patents

Chemical structure identification

Info

Publication number
AU2001261311A1
AU2001261311A1 AU2001261311A AU6131101A AU2001261311A1 AU 2001261311 A1 AU2001261311 A1 AU 2001261311A1 AU 2001261311 A AU2001261311 A AU 2001261311A AU 6131101 A AU6131101 A AU 6131101A AU 2001261311 A1 AU2001261311 A1 AU 2001261311A1
Authority
AU
Australia
Prior art keywords
chemical structure
structure identification
identification
chemical
Prior art date
Legal status (The legal status 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 status listed.)
Abandoned
Application number
AU2001261311A
Inventor
Mark A Johnson
Yong-Jin Xu
Current Assignee (The listed assignees may be inaccurate. Google has not performed a legal analysis and makes no representation or warranty as to the accuracy of the list.)
Pharmacia and Upjohn Co
Original Assignee
Pharmacia and Upjohn Co
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 Pharmacia and Upjohn Co filed Critical Pharmacia and Upjohn Co
Publication of AU2001261311A1 publication Critical patent/AU2001261311A1/en
Abandoned legal-status Critical Current

Links

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
    • G16C20/80—Data visualisation
    • B—PERFORMING OPERATIONS; TRANSPORTING
    • B01—PHYSICAL OR CHEMICAL PROCESSES OR APPARATUS IN GENERAL
    • B01J—CHEMICAL OR PHYSICAL PROCESSES, e.g. CATALYSIS OR COLLOID CHEMISTRY; THEIR RELEVANT APPARATUS
    • B01J2219/00—Chemical, physical or physico-chemical processes in general; Their relevant apparatus
    • B01J2219/00274—Sequential or parallel reactions; Apparatus and devices for combinatorial chemistry or for making arrays; Chemical library technology
    • B01J2219/0068—Means for controlling the apparatus of the process
    • B01J2219/00686—Automatic
    • B01J2219/00689—Automatic using computers
    • B—PERFORMING OPERATIONS; TRANSPORTING
    • B01—PHYSICAL OR CHEMICAL PROCESSES OR APPARATUS IN GENERAL
    • B01J—CHEMICAL OR PHYSICAL PROCESSES, e.g. CATALYSIS OR COLLOID CHEMISTRY; THEIR RELEVANT APPARATUS
    • B01J2219/00—Chemical, physical or physico-chemical processes in general; Their relevant apparatus
    • B01J2219/00274—Sequential or parallel reactions; Apparatus and devices for combinatorial chemistry or for making arrays; Chemical library technology
    • B01J2219/0068—Means for controlling the apparatus of the process
    • B01J2219/00695—Synthesis control routines, e.g. using computer programs
    • B—PERFORMING OPERATIONS; TRANSPORTING
    • B01—PHYSICAL OR CHEMICAL PROCESSES OR APPARATUS IN GENERAL
    • B01J—CHEMICAL OR PHYSICAL PROCESSES, e.g. CATALYSIS OR COLLOID CHEMISTRY; THEIR RELEVANT APPARATUS
    • B01J2219/00—Chemical, physical or physico-chemical processes in general; Their relevant apparatus
    • B01J2219/00274—Sequential or parallel reactions; Apparatus and devices for combinatorial chemistry or for making arrays; Chemical library technology
    • B01J2219/0068—Means for controlling the apparatus of the process
    • B01J2219/007—Simulation or vitual synthesis
    • C—CHEMISTRY; METALLURGY
    • C40—COMBINATORIAL TECHNOLOGY
    • C40B—COMBINATORIAL CHEMISTRY; LIBRARIES, e.g. CHEMICAL LIBRARIES
    • C40B40/00—Libraries per se, e.g. arrays, mixtures

Landscapes

  • Engineering & Computer Science (AREA)
  • Data Mining & Analysis (AREA)
  • Chemical & Material Sciences (AREA)
  • Crystallography & Structural Chemistry (AREA)
  • Life Sciences & Earth Sciences (AREA)
  • Bioinformatics & Cheminformatics (AREA)
  • Bioinformatics & Computational Biology (AREA)
  • Computing Systems (AREA)
  • Theoretical Computer Science (AREA)
  • Information Retrieval, Db Structures And Fs Structures Therefor (AREA)
  • Management, Administration, Business Operations System, And Electronic Commerce (AREA)
AU2001261311A 2000-05-09 2001-05-09 Chemical structure identification Abandoned AU2001261311A1 (en)

Applications Claiming Priority (3)

Application Number Priority Date Filing Date Title
US20262400P 2000-05-09 2000-05-09
US60/202,624 2000-05-09
PCT/US2001/014961 WO2001085334A2 (en) 2000-05-09 2001-05-09 Chemical structure identification

Publications (1)

Publication Number Publication Date
AU2001261311A1 true AU2001261311A1 (en) 2001-11-20

Family

ID=22750646

Family Applications (1)

Application Number Title Priority Date Filing Date
AU2001261311A Abandoned AU2001261311A1 (en) 2000-05-09 2001-05-09 Chemical structure identification

Country Status (3)

Country Link
US (2) US6757618B2 (en)
AU (1) AU2001261311A1 (en)
WO (1) WO2001085334A2 (en)

Families Citing this family (4)

* Cited by examiner, † Cited by third party
Publication number Priority date Publication date Assignee Title
WO2001085334A2 (en) * 2000-05-09 2001-11-15 Pharmacia & Upjohn Chemical structure identification
US6771369B2 (en) * 2002-03-12 2004-08-03 Analytical Spectral Devices, Inc. System and method for pharmacy validation and inspection
JP2006507478A (en) * 2002-05-22 2006-03-02 ファースト レスポンダー システムズ アンド テクノロジー，エル エル シー Remote chemical identification processing system
US20100082306A1 (en) * 2008-01-02 2010-04-01 Mills Randell L System and method of computing the nature of atoms and molecules using classical physical laws

Family Cites Families (14)

* Cited by examiner, † Cited by third party
Publication number Priority date Publication date Assignee Title
JPS60107554A (en) * 1983-11-16 1985-06-13 Ube Ind Ltd Method and device for determining chemical structure of unknown material
GB8334102D0 (en) * 1983-12-21 1984-02-01 Searle & Co Interferons with cysteine pattern
US4855931A (en) 1988-03-25 1989-08-08 Yale University Stochastic method for finding molecular conformations
KR970703566A (en) * 1995-03-17 1997-07-03 코다마 슈니치로 Biochemical Information Processing Device, Biochemical Information Processing Method and Biochemical Information Storage Medium
US6219622B1 (en) * 1995-03-24 2001-04-17 University Of Guelph Computational method for designing chemical structures having common functional characteristics
US5785294A (en) * 1995-05-10 1998-07-28 Coors Brewing Company Necking apparatus support
US5784294A (en) * 1995-06-09 1998-07-21 International Business Machines Corporation System and method for comparative molecular moment analysis (CoMMA)
US5752019A (en) 1995-12-22 1998-05-12 International Business Machines Corporation System and method for confirmationally-flexible molecular identification
US5880972A (en) * 1996-02-26 1999-03-09 Pharmacopeia, Inc. Method and apparatus for generating and representing combinatorial chemistry libraries
JP3335881B2 (en) * 1996-08-13 2002-10-21 株式会社東芝 A material design support system and a storage medium storing a computer program for causing a computer system to analyze the stable structure and dynamic behavior of the system at an atomic or molecular level, thereby supporting material design.
AU732397B2 (en) * 1996-11-04 2001-04-26 3-Dimensional Pharmaceuticals, Inc. System, method and computer program product for identifying chemical compounds having desired properties
US6182016B1 (en) * 1997-08-22 2001-01-30 Jie Liang Molecular classification for property prediction
WO2000020991A1 (en) * 1998-10-05 2000-04-13 Specs And Biospecs, B.V. A system for the classification and generation of chemical compounds
WO2001085334A2 (en) * 2000-05-09 2001-11-15 Pharmacia & Upjohn Chemical structure identification

Also Published As

Publication number Publication date
WO2001085334A3 (en) 2003-11-20
US20020022933A1 (en) 2002-02-21
US6757618B2 (en) 2004-06-29
WO2001085334A2 (en) 2001-11-15
US20040225456A1 (en) 2004-11-11

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