AU2001251309A1 - Chemistry resource database - Google Patents

Chemistry resource database

Info

Publication number
AU2001251309A1
AU2001251309A1 AU2001251309A AU5130901A AU2001251309A1 AU 2001251309 A1 AU2001251309 A1 AU 2001251309A1 AU 2001251309 A AU2001251309 A AU 2001251309A AU 5130901 A AU5130901 A AU 5130901A AU 2001251309 A1 AU2001251309 A1 AU 2001251309A1
Authority
AU
Australia
Prior art keywords
resource database
chemistry
chemistry resource
database
resource
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
AU2001251309A
Other languages
English (en)
Inventor
Barry A. Bunin
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.)
Libraria Inc
Original Assignee
Libraria Inc
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 Libraria Inc filed Critical Libraria Inc
Publication of AU2001251309A1 publication Critical patent/AU2001251309A1/en
Abandoned legal-status Critical Current

Links

Classifications

    • G—PHYSICS
    • G06—COMPUTING; CALCULATING OR COUNTING
    • G06N—COMPUTING ARRANGEMENTS BASED ON SPECIFIC COMPUTATIONAL MODELS
    • G06N5/00—Computing arrangements using knowledge-based models
    • G06N5/02—Knowledge representation; Symbolic representation
    • G06N5/022—Knowledge engineering; Knowledge acquisition
    • 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
    • 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
    • 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
    • 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
    • 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
    • G16C20/10—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
    • G16C20/60—In silico combinatorial chemistry

Landscapes

  • Engineering & Computer Science (AREA)
  • Theoretical Computer Science (AREA)
  • Chemical & Material Sciences (AREA)
  • Computing Systems (AREA)
  • Crystallography & Structural Chemistry (AREA)
  • Bioinformatics & Cheminformatics (AREA)
  • Bioinformatics & Computational Biology (AREA)
  • Life Sciences & Earth Sciences (AREA)
  • Software Systems (AREA)
  • Evolutionary Computation (AREA)
  • General Health & Medical Sciences (AREA)
  • Health & Medical Sciences (AREA)
  • Artificial Intelligence (AREA)
  • General Engineering & Computer Science (AREA)
  • Data Mining & Analysis (AREA)
  • Databases & Information Systems (AREA)
  • Medical Informatics (AREA)
  • Medicinal Chemistry (AREA)
  • Library & Information Science (AREA)
  • Computer Vision & Pattern Recognition (AREA)
  • Computational Linguistics (AREA)
  • Physics & Mathematics (AREA)
  • General Physics & Mathematics (AREA)
  • Mathematical Physics (AREA)
  • Organic Low-Molecular-Weight Compounds And Preparation Thereof (AREA)
  • Information Retrieval, Db Structures And Fs Structures Therefor (AREA)
AU2001251309A 2000-04-03 2001-04-03 Chemistry resource database Abandoned AU2001251309A1 (en)

Applications Claiming Priority (5)

Application Number Priority Date Filing Date Title
US19433800P 2000-04-03 2000-04-03
US60194338 2000-04-03
US19848200P 2000-04-18 2000-04-18
US60198482 2000-04-18
PCT/US2001/010978 WO2001075625A1 (en) 2000-04-03 2001-04-03 Chemistry resource database

Publications (1)

Publication Number Publication Date
AU2001251309A1 true AU2001251309A1 (en) 2001-10-15

Family

ID=26889915

Family Applications (1)

Application Number Title Priority Date Filing Date
AU2001251309A Abandoned AU2001251309A1 (en) 2000-04-03 2001-04-03 Chemistry resource database

Country Status (5)

Country Link
US (1) US20020049548A1 (ja)
EP (1) EP1285343A1 (ja)
JP (1) JP2003529843A (ja)
AU (1) AU2001251309A1 (ja)
WO (1) WO2001075625A1 (ja)

Families Citing this family (38)

* Cited by examiner, † Cited by third party
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US7199809B1 (en) * 1998-10-19 2007-04-03 Symyx Technologies, Inc. Graphic design of combinatorial material libraries
US7912689B1 (en) 1999-02-11 2011-03-22 Cambridgesoft Corporation Enhancing structure diagram generation through use of symmetry
US7295931B1 (en) 1999-02-18 2007-11-13 Cambridgesoft Corporation Deriving fixed bond information
US7216113B1 (en) * 2000-03-24 2007-05-08 Symyx Technologies, Inc. Remote Execution of Materials Library Designs
US7356419B1 (en) * 2000-05-05 2008-04-08 Cambridgesoft Corporation Deriving product information
US7272509B1 (en) * 2000-05-05 2007-09-18 Cambridgesoft Corporation Managing product information
DE10028875A1 (de) * 2000-06-10 2001-12-20 Hte Gmbh Rechnergestützte Optimierung von Substanzbibliotheken
EP1350214A4 (en) * 2000-12-15 2009-06-10 Symyx Technologies Inc METHODS AND DEVICES FOR PREPARING HIGHLY DIMENSIONED COMBINATION LIBRARIES
US7085773B2 (en) * 2001-01-05 2006-08-01 Symyx Technologies, Inc. Laboratory database system and methods for combinatorial materials research
US20020143725A1 (en) * 2001-01-29 2002-10-03 Smith Robin Young Systems, methods and computer program products for determining parameters for chemical synthesis and for supplying the reagents, equipment and/or chemicals synthesized thereby
US7250950B2 (en) * 2001-01-29 2007-07-31 Symyx Technologies, Inc. Systems, methods and computer program products for determining parameters for chemical synthesis
US20030229477A1 (en) * 2002-02-22 2003-12-11 Libraria, Inc. Separation of matching and mapping in chemical reaction transforms
WO2003083609A2 (en) * 2002-03-25 2003-10-09 Synthematix, Inc. Systems, methods and computer program products for determining parameters for chemical synthesis
US7213034B2 (en) * 2003-01-24 2007-05-01 Symyx Technologies, Inc. User-configurable generic experiment class for combinatorial materials research
WO2005059779A2 (en) * 2003-12-16 2005-06-30 Symyx Technologies, Inc. Indexing scheme for formulation workflows
US20050278308A1 (en) * 2004-06-01 2005-12-15 Barstow James F Methods and systems for data integration
DE102005025644A1 (de) * 2004-06-03 2006-01-26 MDL Information Systems, Inc., San Leandro Verfahren und Vorrichtung zum visuellen Applikationenentwurf
WO2006081428A2 (en) * 2005-01-27 2006-08-03 Symyx Technologies, Inc. Parser for generating structure data
WO2007022110A2 (en) * 2005-08-12 2007-02-22 Symyx Technologies, Inc. Event-based library process design
US8538983B2 (en) * 2010-09-21 2013-09-17 Cambridgesoft Corporation Systems, methods, and apparatus for facilitating chemical analyses
US9977876B2 (en) 2012-02-24 2018-05-22 Perkinelmer Informatics, Inc. Systems, methods, and apparatus for drawing chemical structures using touch and gestures
WO2014047463A2 (en) * 2012-09-22 2014-03-27 Bioblocks, Inc. Libraries of compounds having desired properties and methods for making and using them
US9535583B2 (en) * 2012-12-13 2017-01-03 Perkinelmer Informatics, Inc. Draw-ahead feature for chemical structure drawing applications
US10412131B2 (en) 2013-03-13 2019-09-10 Perkinelmer Informatics, Inc. Systems and methods for gesture-based sharing of data between separate electronic devices
US8854361B1 (en) 2013-03-13 2014-10-07 Cambridgesoft Corporation Visually augmenting a graphical rendering of a chemical structure representation or biological sequence representation with multi-dimensional information
US9430127B2 (en) 2013-05-08 2016-08-30 Cambridgesoft Corporation Systems and methods for providing feedback cues for touch screen interface interaction with chemical and biological structure drawing applications
US9751294B2 (en) 2013-05-09 2017-09-05 Perkinelmer Informatics, Inc. Systems and methods for translating three dimensional graphic molecular models to computer aided design format
US10943194B2 (en) * 2013-10-25 2021-03-09 The Boeing Company Product chemical profile system
CN104504152B (zh) * 2015-01-09 2017-08-29 常州三泰科技有限公司 提高化学工艺效率和促进化学信息分享的装置和方法
US10726944B2 (en) 2016-10-04 2020-07-28 International Business Machines Corporation Recommending novel reactants to synthesize chemical products
US10430395B2 (en) 2017-03-01 2019-10-01 International Business Machines Corporation Iterative widening search for designing chemical compounds
CA3055172C (en) 2017-03-03 2022-03-01 Perkinelmer Informatics, Inc. Systems and methods for searching and indexing documents comprising chemical information
US11132621B2 (en) * 2017-11-15 2021-09-28 International Business Machines Corporation Correction of reaction rules databases by active learning
CN108733971A (zh) * 2018-07-09 2018-11-02 上海华堇生物技术有限责任公司 一种基于云平台的有机合成系统
US11500528B2 (en) * 2019-07-01 2022-11-15 Palantir Technologies Inc. System architecture for cohorting sensor data
US11854670B2 (en) * 2020-08-18 2023-12-26 International Business Machines Corporation Running multiple experiments simultaneously on an array of chemical reactors
JP2023068308A (ja) * 2021-11-02 2023-05-17 株式会社レゾナック 情報処理システム、情報処理方法、および情報処理プログラム
CN115171807B (zh) * 2022-09-07 2022-12-06 合肥机数量子科技有限公司 一种分子编码模型训练方法、分子编码方法和系统

Family Cites Families (5)

* Cited by examiner, † Cited by third party
Publication number Priority date Publication date Assignee Title
MY107650A (en) * 1990-10-12 1996-05-30 Exxon Res & Engineering Company Method of estimating property and / or composition data of a test sample
US5819259A (en) * 1992-12-17 1998-10-06 Hartford Fire Insurance Company Searching media and text information and categorizing the same employing expert system apparatus and methods
US6340588B1 (en) * 1995-04-25 2002-01-22 Discovery Partners International, Inc. Matrices with memories
US5724254A (en) * 1996-01-18 1998-03-03 Electric Power Research Institute Apparatus and method for analyzing power plant water chemistry
US6389380B1 (en) * 1997-09-16 2002-05-14 Evolving Logic Associates System and method for performing compound computational experiments

Also Published As

Publication number Publication date
US20020049548A1 (en) 2002-04-25
EP1285343A1 (en) 2003-02-26
WO2001075625A1 (en) 2001-10-11
JP2003529843A (ja) 2003-10-07

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