WO2003083609A3 - Systems, methods and computer program products for determining parameters for chemical synthesis - Google Patents

Systems, methods and computer program products for determining parameters for chemical synthesis Download PDF

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Publication number
WO2003083609A3
WO2003083609A3 PCT/US2003/009044 US0309044W WO03083609A3 WO 2003083609 A3 WO2003083609 A3 WO 2003083609A3 US 0309044 W US0309044 W US 0309044W WO 03083609 A3 WO03083609 A3 WO 03083609A3
Authority
WO
WIPO (PCT)
Prior art keywords
chemicals
target chemical
synthesize
systems
methods
Prior art date
Application number
PCT/US2003/009044
Other languages
French (fr)
Other versions
WO2003083609A2 (en
Inventor
Robin Young Smith
William Brian Ballard
David Albert Coleman
Original Assignee
Synthematix 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 Synthematix Inc filed Critical Synthematix Inc
Priority to AU2003220500A priority Critical patent/AU2003220500A1/en
Publication of WO2003083609A2 publication Critical patent/WO2003083609A2/en
Publication of WO2003083609A3 publication Critical patent/WO2003083609A3/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
    • G16C20/10—Analysis or design of chemical reactions, syntheses or processes

Abstract

The database is populated with target chemicals, corresponding listings of reagent chemicals, corresponding listings of equipment and corresponding listings of procedures. The database is then searched in response to user identification of a target chemical. In response, a listing is displayed of reagent chemicals that are used to synthesize the target chemical, equipment that is used to synthesize the target chemical, and a procedure that is used to synthesize the target chemical by reacting the reagent chemicals in the equipment according to the procedure. An icon-based reaction editor and/or context-sensitive Boolean query option generators may be provided. A reaction template may be used to perform predictive chemistry. A reaction relay may be used to graphically display related chemicals and procedures using a hub and spoke arrangement.
PCT/US2003/009044 2002-03-25 2003-03-25 Systems, methods and computer program products for determining parameters for chemical synthesis WO2003083609A2 (en)

Priority Applications (1)

Application Number Priority Date Filing Date Title
AU2003220500A AU2003220500A1 (en) 2002-03-25 2003-03-25 Systems, methods and computer program products for determining parameters for chemical synthesis

Applications Claiming Priority (2)

Application Number Priority Date Filing Date Title
US36799302P 2002-03-25 2002-03-25
US60/367,993 2002-03-25

Publications (2)

Publication Number Publication Date
WO2003083609A2 WO2003083609A2 (en) 2003-10-09
WO2003083609A3 true WO2003083609A3 (en) 2004-10-14

Family

ID=28675430

Family Applications (1)

Application Number Title Priority Date Filing Date
PCT/US2003/009044 WO2003083609A2 (en) 2002-03-25 2003-03-25 Systems, methods and computer program products for determining parameters for chemical synthesis

Country Status (2)

Country Link
AU (1) AU2003220500A1 (en)
WO (1) WO2003083609A2 (en)

Families Citing this family (1)

* Cited by examiner, † Cited by third party
Publication number Priority date Publication date Assignee Title
WO2019006391A1 (en) * 2017-06-30 2019-01-03 Sri International Apparatuses for reaction screening and optimization, and methods thereof

Citations (5)

* Cited by examiner, † Cited by third party
Publication number Priority date Publication date Assignee Title
US5574656A (en) * 1994-09-16 1996-11-12 3-Dimensional Pharmaceuticals, Inc. System and method of automatically generating chemical compounds with desired properties
US5856101A (en) * 1994-05-24 1999-01-05 Affymetrix, Inc. Computer-aided engineering system for design of sequence arrays and lithographic masks
US6253168B1 (en) * 1998-05-12 2001-06-26 Isis Pharmaceuticals, Inc. Generation of virtual combinatorial libraries of compounds
US20020049548A1 (en) * 2000-04-03 2002-04-25 Libraria, Inc. Chemistry resource database
US6571226B1 (en) * 1999-03-12 2003-05-27 Pharmix Corporation Method and apparatus for automated design of chemical synthesis routes

Patent Citations (5)

* Cited by examiner, † Cited by third party
Publication number Priority date Publication date Assignee Title
US5856101A (en) * 1994-05-24 1999-01-05 Affymetrix, Inc. Computer-aided engineering system for design of sequence arrays and lithographic masks
US5574656A (en) * 1994-09-16 1996-11-12 3-Dimensional Pharmaceuticals, Inc. System and method of automatically generating chemical compounds with desired properties
US6253168B1 (en) * 1998-05-12 2001-06-26 Isis Pharmaceuticals, Inc. Generation of virtual combinatorial libraries of compounds
US6571226B1 (en) * 1999-03-12 2003-05-27 Pharmix Corporation Method and apparatus for automated design of chemical synthesis routes
US20020049548A1 (en) * 2000-04-03 2002-04-25 Libraria, Inc. Chemistry resource database

Also Published As

Publication number Publication date
WO2003083609A2 (en) 2003-10-09
AU2003220500A8 (en) 2003-10-13
AU2003220500A1 (en) 2003-10-13

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