AU6225499A - A system for the classification and generation of chemical compounds - Google Patents

A system for the classification and generation of chemical compounds

Info

Publication number
AU6225499A
AU6225499A AU62254/99A AU6225499A AU6225499A AU 6225499 A AU6225499 A AU 6225499A AU 62254/99 A AU62254/99 A AU 62254/99A AU 6225499 A AU6225499 A AU 6225499A AU 6225499 A AU6225499 A AU 6225499A
Authority
AU
Australia
Prior art keywords
classification
generation
chemical compounds
compounds
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
AU62254/99A
Inventor
Joannes F. M. De Bie
Peter W. M. Franken
Jurriaan Hehenkamp
Jiri Krechl
Richard L. Wife
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.)
SPECS AND BIOSPECS BV
Original Assignee
SPECS AND BIOSPECS BV
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 SPECS AND BIOSPECS BV filed Critical SPECS AND BIOSPECS BV
Publication of AU6225499A publication Critical patent/AU6225499A/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
    • G16C20/70—Machine learning, data mining or chemometrics
    • 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
    • G16B35/00—ICT specially adapted for in silico combinatorial libraries of nucleic acids, proteins or peptides
    • 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
    • G16C20/60—In silico combinatorial chemistry
    • 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
    • G16C20/60—In silico combinatorial chemistry
    • G16C20/64—Screening of libraries
    • 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
    • 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
    • B01J2219/00718—Type of compounds synthesised
    • B01J2219/0072—Organic compounds

Landscapes

  • Engineering & Computer Science (AREA)
  • Chemical & Material Sciences (AREA)
  • Life Sciences & Earth Sciences (AREA)
  • Health & Medical Sciences (AREA)
  • Bioinformatics & Computational Biology (AREA)
  • General Health & Medical Sciences (AREA)
  • Bioinformatics & Cheminformatics (AREA)
  • Theoretical Computer Science (AREA)
  • Crystallography & Structural Chemistry (AREA)
  • Computing Systems (AREA)
  • Medicinal Chemistry (AREA)
  • Library & Information Science (AREA)
  • Physics & Mathematics (AREA)
  • Medical Informatics (AREA)
  • Biophysics (AREA)
  • Molecular Biology (AREA)
  • Biotechnology (AREA)
  • Evolutionary Biology (AREA)
  • Biochemistry (AREA)
  • Spectroscopy & Molecular Physics (AREA)
  • Artificial Intelligence (AREA)
  • Computer Vision & Pattern Recognition (AREA)
  • Data Mining & Analysis (AREA)
  • Databases & Information Systems (AREA)
  • Evolutionary Computation (AREA)
  • Software Systems (AREA)
  • Information Retrieval, Db Structures And Fs Structures Therefor (AREA)
  • Organic Low-Molecular-Weight Compounds And Preparation Thereof (AREA)
AU62254/99A 1998-10-05 1999-10-05 A system for the classification and generation of chemical compounds Abandoned AU6225499A (en)

Applications Claiming Priority (3)

Application Number Priority Date Filing Date Title
US16792598A 1998-10-05 1998-10-05
US09167925 1998-10-05
PCT/IB1999/001756 WO2000020991A1 (en) 1998-10-05 1999-10-05 A system for the classification and generation of chemical compounds

Publications (1)

Publication Number Publication Date
AU6225499A true AU6225499A (en) 2000-04-26

Family

ID=22609385

Family Applications (1)

Application Number Title Priority Date Filing Date
AU62254/99A Abandoned AU6225499A (en) 1998-10-05 1999-10-05 A system for the classification and generation of chemical compounds

Country Status (6)

Country Link
EP (1) EP1119818A1 (en)
JP (1) JP2002526863A (en)
AU (1) AU6225499A (en)
CA (1) CA2346013A1 (en)
MX (1) MXPA01003448A (en)
WO (1) WO2000020991A1 (en)

Families Citing this family (5)

* Cited by examiner, † Cited by third party
Publication number Priority date Publication date Assignee Title
US6757618B2 (en) 2000-05-09 2004-06-29 Pharmacia & Upjohn Company Chemical structure identification
CA2546562A1 (en) * 2003-11-21 2005-06-09 Optive Research, Inc. System and method for identifying structures for a chemical compound
JP5075362B2 (en) * 2005-07-05 2012-11-21 智久 石川 Method for quantitative prediction of physiological activity of compounds
WO2017161250A1 (en) * 2016-03-17 2017-09-21 Elsevier, Inc. Systems and methods for electronic searching of materials and material properties
JP2019185506A (en) * 2018-04-13 2019-10-24 株式会社中村超硬 Flow synthesis device and flow synthesis method

Also Published As

Publication number Publication date
JP2002526863A (en) 2002-08-20
EP1119818A1 (en) 2001-08-01
WO2000020991A1 (en) 2000-04-13
CA2346013A1 (en) 2000-04-13
MXPA01003448A (en) 2002-09-18

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Legal Events

Date Code Title Description
MK6 Application lapsed section 142(2)(f)/reg. 8.3(3) - pct applic. not entering national phase