JP2002514811A - 化合物のバーチャルコンビナトリアルライブラリーの産生 - Google Patents

化合物のバーチャルコンビナトリアルライブラリーの産生

Info

Publication number
JP2002514811A
JP2002514811A JP2000548804A JP2000548804A JP2002514811A JP 2002514811 A JP2002514811 A JP 2002514811A JP 2000548804 A JP2000548804 A JP 2000548804A JP 2000548804 A JP2000548804 A JP 2000548804A JP 2002514811 A JP2002514811 A JP 2002514811A
Authority
JP
Japan
Prior art keywords
compounds
fragments
fragment
silico
mixture
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.)
Pending
Application number
JP2000548804A
Other languages
English (en)
Japanese (ja)
Inventor
グリフィー，リチャード
スウェイズ，エリック
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.)
Ionis Pharmaceuticals Inc
Original Assignee
Isis Pharmaceuticals 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
Priority claimed from US09/076,405 external-priority patent/US6253168B1/en
Application filed by Isis Pharmaceuticals Inc filed Critical Isis Pharmaceuticals Inc
Publication of JP2002514811A publication Critical patent/JP2002514811A/ja
Pending legal-status Critical Current

Links

Classifications

    • 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
    • G16B35/10—Design of libraries
    • 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
    • G16B15/00—ICT specially adapted for analysing two-dimensional or three-dimensional molecular structures, e.g. structural or functional relations or structure alignment
    • G16B15/30—Drug targeting using structural data; Docking or binding prediction
    • 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
    • G16C20/62—Design of libraries

Landscapes

  • Engineering & Computer Science (AREA)
  • Life Sciences & Earth Sciences (AREA)
  • Health & Medical Sciences (AREA)
  • Chemical & Material Sciences (AREA)
  • Physics & Mathematics (AREA)
  • Bioinformatics & Cheminformatics (AREA)
  • General Health & Medical Sciences (AREA)
  • Bioinformatics & Computational Biology (AREA)
  • Library & Information Science (AREA)
  • Theoretical Computer Science (AREA)
  • Spectroscopy & Molecular Physics (AREA)
  • Medicinal Chemistry (AREA)
  • Crystallography & Structural Chemistry (AREA)
  • Evolutionary Biology (AREA)
  • Biophysics (AREA)
  • Medical Informatics (AREA)
  • Biotechnology (AREA)
  • Computing Systems (AREA)
  • Molecular Biology (AREA)
  • Biochemistry (AREA)
  • Pharmacology & Pharmacy (AREA)
  • Organic Low-Molecular-Weight Compounds And Preparation Thereof (AREA)
JP2000548804A 1998-05-12 1999-05-12 化合物のバーチャルコンビナトリアルライブラリーの産生 Pending JP2002514811A (ja)

Applications Claiming Priority (5)

Application Number Priority Date Filing Date Title
US8509298P 1998-05-12 1998-05-12
US09/076,405 1998-05-12
US09/076,405 US6253168B1 (en) 1998-05-12 1998-05-12 Generation of virtual combinatorial libraries of compounds
US60/085,092 1998-05-12
PCT/US1999/010493 WO1999059061A1 (en) 1998-05-12 1999-05-12 Generation of virtual combinatorial libraries of compounds

Publications (1)

Publication Number Publication Date
JP2002514811A true JP2002514811A (ja) 2002-05-21

Family

ID=26758067

Family Applications (1)

Application Number Title Priority Date Filing Date
JP2000548804A Pending JP2002514811A (ja) 1998-05-12 1999-05-12 化合物のバーチャルコンビナトリアルライブラリーの産生

Country Status (4)

Country Link
EP (1) EP1127312A4 (de)
JP (1) JP2002514811A (de)
AU (1) AU3900999A (de)
WO (1) WO1999059061A1 (de)

Cited By (3)

* Cited by examiner, † Cited by third party
Publication number Priority date Publication date Assignee Title
JP2021501304A (ja) * 2017-09-05 2021-01-14 エスアールアイ インターナショナルＳＲＩ Ｉｎｔｅｒｎａｔｉｏｎａｌ 質量分析によって区別可能な合成化合物、ライブラリ及びその方法
JPWO2020054840A1 (ja) * 2018-09-14 2021-08-30 富士フイルム株式会社 化合物構造の生成方法、化合物構造の生成プログラム、及び化合物構造の生成装置
US12040056B2 (en) 2018-09-14 2024-07-16 Fujifilm Corporation Method for evaluating synthetic aptitude of compound, program for evaluating synthetic aptitude of compound, and device for evaluating synthetic aptitude of compound

Families Citing this family (2)

* Cited by examiner, † Cited by third party
Publication number Priority date Publication date Assignee Title
AU2001292740A1 (en) * 2000-09-20 2002-04-02 Dimitris K. Agrafiotis Method, system, and computer program product for encoding and building products of a virtual combinatorial library
GB2375536A (en) * 2000-12-01 2002-11-20 Univ Sheffield Combinatorial molecule design system and method

Family Cites Families (5)

* Cited by examiner, † Cited by third party
Publication number Priority date Publication date Assignee Title
US5573905A (en) * 1992-03-30 1996-11-12 The Scripps Research Institute Encoded combinatorial chemical libraries
US5565324A (en) * 1992-10-01 1996-10-15 The Trustees Of Columbia University In The City Of New York Complex combinatorial chemical libraries encoded with tags
WO1997027559A1 (en) * 1996-01-26 1997-07-31 Patterson David E Method of creating and searching a molecular virtual library using validated molecular structure descriptors
US5880972A (en) * 1996-02-26 1999-03-09 Pharmacopeia, Inc. Method and apparatus for generating and representing combinatorial chemistry libraries
EP0818744A3 (de) * 1996-07-08 1998-07-08 Proteus Molecular Design Limited Verfahren zur Auswahl von Kandidat-Drogenverbindungen

Cited By (5)

* Cited by examiner, † Cited by third party
Publication number Priority date Publication date Assignee Title
JP2021501304A (ja) * 2017-09-05 2021-01-14 エスアールアイ インターナショナルＳＲＩ Ｉｎｔｅｒｎａｔｉｏｎａｌ 質量分析によって区別可能な合成化合物、ライブラリ及びその方法
JP7090150B2 (ja) 2017-09-05 2022-06-23 エスアールアイ インターナショナル 質量分析によって区別可能な合成化合物、ライブラリ及びその方法
JPWO2020054840A1 (ja) * 2018-09-14 2021-08-30 富士フイルム株式会社 化合物構造の生成方法、化合物構造の生成プログラム、及び化合物構造の生成装置
JP7190498B2 (ja) 2018-09-14 2022-12-15 富士フイルム株式会社 化合物構造の生成方法、化合物構造の生成プログラム、及び化合物構造の生成装置
US12040056B2 (en) 2018-09-14 2024-07-16 Fujifilm Corporation Method for evaluating synthetic aptitude of compound, program for evaluating synthetic aptitude of compound, and device for evaluating synthetic aptitude of compound

Also Published As

Publication number Publication date
EP1127312A1 (de) 2001-08-29
EP1127312A4 (de) 2004-09-08
WO1999059061A1 (en) 1999-11-18
AU3900999A (en) 1999-11-29

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