ATE223088T1 - Verfahren und gerät zur konformationellen analyse von molekularfragmenten - Google Patents

Verfahren und gerät zur konformationellen analyse von molekularfragmenten

Info

Publication number: ATE223088T1
Authority: AT; Austria
Prior art keywords: fragments; conformers; library; fragment; conformer
Prior art date: 1997-06-24

Application number

AT98931493T

Other languages

English (en)

Inventor

Andrew S Smellie

Steven L Teig

Original Assignee

Dupont Pharmaceuticals Res Lab

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.)

1997-06-24

Filing date

1998-06-23

Publication date

2002-09-15

1998-06-23 Application filed by Dupont Pharmaceuticals Res Lab filed Critical Dupont Pharmaceuticals Res Lab

2002-09-15 Application granted granted Critical

2002-09-15 Publication of ATE223088T1 publication Critical patent/ATE223088T1/de

Links

239000012634 fragment Substances 0.000 title abstract 9
238000000034 method Methods 0.000 title abstract 5
238000004458 analytical method Methods 0.000 title abstract 2
239000000126 substance Substances 0.000 abstract 1

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)
Information Retrieval, Db Structures And Fs Structures Therefor (AREA)
Organic Low-Molecular-Weight Compounds And Preparation Thereof (AREA)
Investigating Or Analyzing Non-Biological Materials By The Use Of Chemical Means (AREA)
Investigating Strength Of Materials By Application Of Mechanical Stress (AREA)

AT98931493T 1997-06-24 1998-06-23 Verfahren und gerät zur konformationellen analyse von molekularfragmenten ATE223088T1 (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 (1)

Publication Number	Publication Date
ATE223088T1 true ATE223088T1 (de)	2002-09-15

Family

ID=21957283

Family Applications (1)

Application Number	Title	Priority Date	Filing Date
AT98931493T ATE223088T1 (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 (14)

* Cited by examiner, † Cited by third party
Publication number	Priority date	Publication date	Assignee	Title
EP1161737A1 (de) *	1999-03-18	2001-12-12	Dupont Pharmaceuticals Research Laboratories, Inc.	Verfahren und gerät zur erzeugung von polycylischen fragmenten
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
US7860657B2 (en) *	2006-03-24	2010-12-28	Cramer Richard D	Forward synthetic synthon generation and its useto 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
CN116052801B (zh) *	2023-02-02	2025-07-22	华东师范大学	一种生成药物分子稳定互变异构体和质子化状态的方法
KR20240147234A (ko) *	2023-03-31	2024-10-08	주식회사 엘지화학	Lc-ms/ms의 조각 이온으로부터 모분자의 분자구조를 획득하는 방법 및 시스템
US20260037264A1 (en) *	2024-07-31	2026-02-05	Nvidia Corporation	Computer architecture to validate image frame and image line data in a single pass

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

1998
- 1998-06-22 US US09/102,600 patent/US20010056329A1/en not_active Abandoned
- 1998-06-23 AU AU81610/98A patent/AU751474B2/en not_active Ceased
- 1998-06-23 AT AT98931493T patent/ATE223088T1/de not_active IP Right Cessation
- 1998-06-23 NZ NZ501068A patent/NZ501068A/xx unknown
- 1998-06-23 EP EP98931493A patent/EP0992011B1/de not_active Expired - Lifetime
- 1998-06-23 JP JP50497099A patent/JP2002506447A/ja active Pending
- 1998-06-23 WO PCT/US1998/013014 patent/WO1998059306A1/en not_active Ceased
- 1998-06-23 CA CA002291070A patent/CA2291070A1/en not_active Abandoned
- 1998-06-23 DE DE69807485T patent/DE69807485T2/de not_active Expired - Fee Related

Also Published As

Publication number	Publication date
US20010056329A1 (en)	2001-12-27
DE69807485D1 (de)	2002-10-02
WO1998059306A1 (en)	1998-12-30
JP2002506447A (ja)	2002-02-26
DE69807485T2 (de)	2003-04-10
CA2291070A1 (en)	1998-12-30
EP0992011A1 (de)	2000-04-12
NZ501068A (en)	2002-10-25
AU8161098A (en)	1999-01-04
EP0992011B1 (de)	2002-08-28
AU751474B2 (en)	2002-08-15

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Legal Events

Date	Code	Title	Description
2003-02-15	RER	Ceased as to paragraph 5 lit. 3 law introducing patent treaties