WO2004010347A3 - Verfahren und anlage zur lösung von aufgaben der adaptiven chemie - Google Patents

Verfahren und anlage zur lösung von aufgaben der adaptiven chemie Download PDF

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Publication number
WO2004010347A3
WO2004010347A3 PCT/EP2003/007895 EP0307895W WO2004010347A3 WO 2004010347 A3 WO2004010347 A3 WO 2004010347A3 EP 0307895 W EP0307895 W EP 0307895W WO 2004010347 A3 WO2004010347 A3 WO 2004010347A3
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WO
WIPO (PCT)
Prior art keywords
target
chemistry
installation
adaptive
population
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.)
Ceased
Application number
PCT/EP2003/007895
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English (en)
French (fr)
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WO2004010347A2 (de
Inventor
Peter Zinn
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Individual
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Individual
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 Individual filed Critical Individual
Priority to AU2003257481A priority Critical patent/AU2003257481A1/en
Publication of WO2004010347A2 publication Critical patent/WO2004010347A2/de
Publication of WO2004010347A3 publication Critical patent/WO2004010347A3/de
Anticipated expiration legal-status Critical
Ceased legal-status Critical Current

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    • C—CHEMISTRY; METALLURGY
    • C40—COMBINATORIAL TECHNOLOGY
    • C40B—COMBINATORIAL CHEMISTRY; LIBRARIES, e.g. CHEMICAL LIBRARIES
    • C40B99/00—Subject matter not provided for in other groups of this subclass
    • 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
    • G16C20/10—Analysis or design of chemical reactions, syntheses or processes
    • 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

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  • Chemical & Material Sciences (AREA)
  • Life Sciences & Earth Sciences (AREA)
  • Organic Chemistry (AREA)
  • Chemical Kinetics & Catalysis (AREA)
  • Computing Systems (AREA)
  • Biochemistry (AREA)
  • Bioinformatics & Cheminformatics (AREA)
  • Bioinformatics & Computational Biology (AREA)
  • Crystallography & Structural Chemistry (AREA)
  • Theoretical Computer Science (AREA)
  • Health & Medical Sciences (AREA)
  • Engineering & Computer Science (AREA)
  • General Chemical & Material Sciences (AREA)
  • Medicinal Chemistry (AREA)
  • Molecular Biology (AREA)
  • Analytical Chemistry (AREA)
  • Investigating Or Analysing Materials By Optical Means (AREA)
  • Measuring Or Testing Involving Enzymes Or Micro-Organisms (AREA)

Abstract

Die Erfindung betrifft ein Verfahren und eine Anlage zur adaptiven Analyse oder Synthese von Verbindungen und Stoffgemischen im Bereich der Chemie. Hierbei werden zunächst zufällige Ausgangspopulationen hergestellt, und mit Hilfe von Messgeräten untersucht. Die dabei erhaltenen Ergebnisse werden mit einer Zielvorgabe verglichen, wobei ein Fitnesswert als Mass für die Übereinstimmung mit der Zielvorgabe ermittelt wird. Auf Basis dieser Fitnesswerte werden genetische Algorithmen verwendet, um die Zusammensetzung der Population der nächsten Generation festzulegen. Dieses Verfahren wird über so viele Generationen wiederholt, bis die ermittelten Fitnesswerte zumindest für ein Individuum der Population eine hinreichend grosse Übereinstimmung mit der Zielvorgabe zeigen. Die erfindungsgemässe adaptive Chemie kann im Bereich der Auffindung von Produktformulierungen oder zur Auffindung neuer Verbindungen mit gewünschten Eigenschaften angewandt werden.
PCT/EP2003/007895 2002-07-20 2003-07-18 Verfahren und anlage zur lösung von aufgaben der adaptiven chemie Ceased WO2004010347A2 (de)

Priority Applications (1)

Application Number Priority Date Filing Date Title
AU2003257481A AU2003257481A1 (en) 2002-07-20 2003-07-18 Method and installation for solving problems of adaptive chemistry

Applications Claiming Priority (2)

Application Number Priority Date Filing Date Title
DE10233022A DE10233022B4 (de) 2002-07-20 2002-07-20 Verfahren zur Lösung von Aufgaben der adaptiven Chemie
DE10233022.0 2002-07-20

Publications (2)

Publication Number Publication Date
WO2004010347A2 WO2004010347A2 (de) 2004-01-29
WO2004010347A3 true WO2004010347A3 (de) 2004-10-28

Family

ID=30469018

Family Applications (1)

Application Number Title Priority Date Filing Date
PCT/EP2003/007895 Ceased WO2004010347A2 (de) 2002-07-20 2003-07-18 Verfahren und anlage zur lösung von aufgaben der adaptiven chemie

Country Status (3)

Country Link
AU (1) AU2003257481A1 (de)
DE (1) DE10233022B4 (de)
WO (1) WO2004010347A2 (de)

Cited By (1)

* Cited by examiner, † Cited by third party
Publication number Priority date Publication date Assignee Title
CN103547509B (zh) * 2010-11-05 2015-11-25 可口可乐公司 生产多成分产品的方法、装置和系统

Families Citing this family (2)

* Cited by examiner, † Cited by third party
Publication number Priority date Publication date Assignee Title
CA2579003C (en) * 2004-09-15 2014-10-28 Bp Oil International Limited Process for evaluating a refinery feedstock
GB201209239D0 (en) 2012-05-25 2012-07-04 Univ Glasgow Methods of evolutionary synthesis including embodied chemical synthesis

Citations (3)

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WO1995001606A1 (en) * 1993-06-30 1995-01-12 Daylight Chemical Information Systems, Inc. Method and apparatus for designing molecules with desired properties by evolving successive populations
WO1996024033A1 (en) * 1995-01-31 1996-08-08 Matsushita Electric Industrial Co., Ltd. Proportion predicting system and method of making mixture
US6081796A (en) * 1995-01-31 2000-06-27 Matsushita Electric Industrial Co., Ltd. Proportion predicting system and method of making mixture

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DE4232141A1 (de) * 1992-09-25 1994-03-31 Forschungszentrum Juelich Gmbh Verfahren zur experimentellen Ermittlung der Parameter für optimale Ergebnisse
US5864633A (en) * 1996-05-17 1999-01-26 Therma-Wave, Inc. Method and apparatus for optical data analysis
JP2002530727A (ja) * 1998-10-28 2002-09-17 グラクソ グループ リミテッド 定量的構造活性相関におけるファーマコフォア・フィンガープリント並びにプライマリ・ライブラリの構築
ES2341217T3 (es) * 1999-01-19 2010-06-17 Maxygen, Inc. Recombinacion de acidos nucleicos mediada por oligonucleotidos.
DE10051806A1 (de) * 2000-10-18 2002-04-25 Bayer Ag Verfahren zur Charakterisierung, Identifizierung und Kennzeichnung von mikrobiellen Mischungen

Patent Citations (3)

* Cited by examiner, † Cited by third party
Publication number Priority date Publication date Assignee Title
WO1995001606A1 (en) * 1993-06-30 1995-01-12 Daylight Chemical Information Systems, Inc. Method and apparatus for designing molecules with desired properties by evolving successive populations
WO1996024033A1 (en) * 1995-01-31 1996-08-08 Matsushita Electric Industrial Co., Ltd. Proportion predicting system and method of making mixture
US6081796A (en) * 1995-01-31 2000-06-27 Matsushita Electric Industrial Co., Ltd. Proportion predicting system and method of making mixture

Non-Patent Citations (5)

* Cited by examiner, † Cited by third party
Title
BROWN R D ET AL: "COMBINATORIAL LIBRARY DESIGN FOR DIVERSITY, COST EFFICIENCY, AND DRUG-LIKE CHARACTER", JOURNAL OF MOLECULAR GRAPHICS AND MODELLING, ELSEVIER SCIENCE, NEW YORK, NY, US, vol. 18, no. 4/5, August 2000 (2000-08-01), pages 427 - 437, XP001065430, ISSN: 1093-3263 *
FURUYA T ET AL: "Evolutionary programming for mix design", COMPUT. ELECTRON. AGRIC. (NETHERLANDS), COMPUTERS AND ELECTRONICS IN AGRICULTURE, AUG. 1997, ELSEVIER, NETHERLANDS, vol. 18, no. 2-3, 1997, pages 129 - 135, XP002293025, ISSN: 0168-1699 *
GILLET V J ET AL: "Combinatorial library design using a multiobjective genetic algorithm", J. CHEM. INF. COMPUT. SCI. (USA), JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES, MARCH-APRIL 2002, ACS, USA, vol. 42, no. 2, 31 January 2002 (2002-01-31), pages 375 - 385, XP002293027, ISSN: 0095-2338 *
LIU D X ET AL: "NEW APPROACH TO DESIGN VIRTUAL COMBINATORIAL LIBRARY WITH GENETIC ALGORITHM BASED ON 3D GRID PROPERTY", JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES, AMERICAN CHEMICAL SOCIETY, COLOMBUS,OHIO, US, vol. 38, no. 2, 1998, pages 233 - 242, XP000914732, ISSN: 0095-2338 *
R.D. BROWN ET AL: "Designing Combinatorial Library Mixtures Using Genetic Algorithm", JOURNAL OF MEDICAL CHEMISTRY, vol. 40, 1997, AMERICAN CHEMICAL SOCIETY, USA, pages 2304 - 2313, XP002293026 *

Cited By (1)

* Cited by examiner, † Cited by third party
Publication number Priority date Publication date Assignee Title
CN103547509B (zh) * 2010-11-05 2015-11-25 可口可乐公司 生产多成分产品的方法、装置和系统

Also Published As

Publication number Publication date
AU2003257481A8 (en) 2004-02-09
DE10233022A1 (de) 2004-04-15
DE10233022B4 (de) 2004-09-16
WO2004010347A2 (de) 2004-01-29
AU2003257481A1 (en) 2004-02-09

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