DE69807485D1 - Verfahren und gerät zur konformationellen analyse von molekularfragmenten - Google Patents

Verfahren und gerät zur konformationellen analyse von molekularfragmenten

Info

Publication number
DE69807485D1
DE69807485D1 DE69807485T DE69807485T DE69807485D1 DE 69807485 D1 DE69807485 D1 DE 69807485D1 DE 69807485 T DE69807485 T DE 69807485T DE 69807485 T DE69807485 T DE 69807485T DE 69807485 D1 DE69807485 D1 DE 69807485D1
Authority
DE
Germany
Prior art keywords
fragments
conformers
library
fragment
conformer
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.)
Expired - Fee Related
Application number
DE69807485T
Other languages
English (en)
Other versions
DE69807485T2 (de
Inventor
S Smellie
L Teig
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.)
Deltagen Research Laboratories LLC
Original Assignee
DuPont Pharmaceuticals Research Laboratories
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 DuPont Pharmaceuticals Research Laboratories filed Critical DuPont Pharmaceuticals Research Laboratories
Application granted granted Critical
Publication of DE69807485D1 publication Critical patent/DE69807485D1/de
Publication of DE69807485T2 publication Critical patent/DE69807485T2/de
Anticipated expiration legal-status Critical
Expired - Fee Related 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
    • G16C20/40—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
    • G16C20/30—Prediction of properties of chemical compounds, compositions or mixtures

Landscapes

  • Chemical & Material Sciences (AREA)
  • Crystallography & Structural Chemistry (AREA)
  • Life Sciences & Earth Sciences (AREA)
  • Engineering & Computer Science (AREA)
  • Bioinformatics & Cheminformatics (AREA)
  • Bioinformatics & Computational Biology (AREA)
  • Computing Systems (AREA)
  • Theoretical Computer Science (AREA)
  • Organic Low-Molecular-Weight Compounds And Preparation Thereof (AREA)
  • Information Retrieval, Db Structures And Fs Structures Therefor (AREA)
  • Investigating Or Analyzing Non-Biological Materials By The Use Of Chemical Means (AREA)
  • Investigating Strength Of Materials By Application Of Mechanical Stress (AREA)
DE69807485T 1997-06-24 1998-06-23 Verfahren und gerät zur konformationellen analyse von molekularfragmenten Expired - Fee Related DE69807485T2 (de)

Applications Claiming Priority (2)

Application Number Priority Date Filing Date Title
US4894497P 1997-06-24 1997-06-24
PCT/US1998/013014 WO1998059306A1 (en) 1997-06-24 1998-06-23 Method and apparatus for conformationally analyzing molecular fragments

Publications (2)

Publication Number Publication Date
DE69807485D1 true DE69807485D1 (de) 2002-10-02
DE69807485T2 DE69807485T2 (de) 2003-04-10

Family

ID=21957283

Family Applications (1)

Application Number Title Priority Date Filing Date
DE69807485T Expired - Fee Related DE69807485T2 (de) 1997-06-24 1998-06-23 Verfahren und gerät zur konformationellen analyse von molekularfragmenten

Country Status (9)

Country Link
US (1) US20010056329A1 (de)
EP (1) EP0992011B1 (de)
JP (1) JP2002506447A (de)
AT (1) ATE223088T1 (de)
AU (1) AU751474B2 (de)
CA (1) CA2291070A1 (de)
DE (1) DE69807485T2 (de)
NZ (1) NZ501068A (de)
WO (1) WO1998059306A1 (de)

Families Citing this family (11)

* Cited by examiner, † Cited by third party
Publication number Priority date Publication date Assignee Title
JP2002539222A (ja) * 1999-03-18 2002-11-19 デュポン ファーマシューティカルズ リサーチ ラボラトリーズ，インコーポレイティド 多環式断片を作製する方法および装置
US20020072864A1 (en) * 1999-08-31 2002-06-13 Emmanuel Lacroix Computer-based method for macromolecular engineering and design
US7516018B2 (en) * 2001-07-25 2009-04-07 Tripos, L.P. Structural unit analysis
US6671628B2 (en) 2002-03-04 2003-12-30 Chemnavigator, Inc. Methods for identifying a molecule that may bind to a target molecule
US20040034481A1 (en) * 2002-08-16 2004-02-19 Hurst John R. Methods for identifying a prospective binding site on a target molecule and for characterizing a site on a target molecule
WO2007112110A2 (en) * 2006-03-24 2007-10-04 Cramer Richard D Forward synthetic synthon generation and its use to identify molecules similar in 3 dimensional shape to pharmaceutical lead compounds
CN111656375A (zh) 2017-11-30 2020-09-11 1Qb信息技术公司 使用量子经典计算硬件用于量子计算使能的分子从头算模拟的方法和系统
US11450410B2 (en) 2018-05-18 2022-09-20 Samsung Electronics Co., Ltd. Apparatus and method for generating molecular structure
CN109741798B (zh) * 2018-12-25 2022-03-15 深圳晶泰科技有限公司 有机分子的立体异构全集自动化生成方法
CN111863140B (zh) * 2020-06-15 2022-04-15 深圳晶泰科技有限公司 一种测试和拟合力场二面角参数的方法
CN115083539A (zh) * 2021-03-10 2022-09-20 腾讯科技（深圳）有限公司 分子结构的重建方法、装置、设备及可读存储介质

Family Cites Families (1)

* Cited by examiner, † Cited by third party
Publication number Priority date Publication date Assignee Title
AU7398796A (en) * 1995-10-13 1997-04-30 Terrapin Technologies, Inc. Identification of common chemical activity through comparison of substructural fragments

Also Published As

Publication number Publication date
WO1998059306A1 (en) 1998-12-30
DE69807485T2 (de) 2003-04-10
ATE223088T1 (de) 2002-09-15
US20010056329A1 (en) 2001-12-27
AU751474B2 (en) 2002-08-15
EP0992011A1 (de) 2000-04-12
EP0992011B1 (de) 2002-08-28
JP2002506447A (ja) 2002-02-26
NZ501068A (en) 2002-10-25
CA2291070A1 (en) 1998-12-30
AU8161098A (en) 1999-01-04

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Legal Events

Date Code Title Description
8339 Ceased/non-payment of the annual fee