ATE413655T1 - Verfahren und system zum erstellen von optimalen modellen für dreidimensionale, molekulare strukturen - Google Patents

Verfahren und system zum erstellen von optimalen modellen für dreidimensionale, molekulare strukturen

Info

Publication number
ATE413655T1
ATE413655T1 AT02718498T AT02718498T ATE413655T1 AT E413655 T1 ATE413655 T1 AT E413655T1 AT 02718498 T AT02718498 T AT 02718498T AT 02718498 T AT02718498 T AT 02718498T AT E413655 T1 ATE413655 T1 AT E413655T1
Authority
AT
Austria
Prior art keywords
molecular structures
dimensional molecular
optimal models
creating optimal
function
Prior art date
Application number
AT02718498T
Other languages
English (en)
Inventor
N Gautham
K Vengadesan
Original Assignee
Council Scient Ind Res
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 Council Scient Ind Res filed Critical Council Scient Ind Res
Application granted granted Critical
Publication of ATE413655T1 publication Critical patent/ATE413655T1/de

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
    • G16C20/50—Molecular design, e.g. of drugs
    • 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 [2D] or three-dimensional [3D] molecular structures, e.g. structural or functional relations or structure alignment
    • Y—GENERAL TAGGING OF NEW TECHNOLOGICAL DEVELOPMENTS; GENERAL TAGGING OF CROSS-SECTIONAL TECHNOLOGIES SPANNING OVER SEVERAL SECTIONS OF THE IPC; TECHNICAL SUBJECTS COVERED BY FORMER USPC CROSS-REFERENCE ART COLLECTIONS [XRACs] AND DIGESTS
    • Y10—TECHNICAL SUBJECTS COVERED BY FORMER USPC
    • Y10S—TECHNICAL SUBJECTS COVERED BY FORMER USPC CROSS-REFERENCE ART COLLECTIONS [XRACs] AND DIGESTS
    • Y10S707/00—Data processing: database and file management or data structures
    • Y10S707/99941—Database schema or data structure
    • Y10S707/99943—Generating database or data structure, e.g. via user interface

Landscapes

  • Chemical & Material Sciences (AREA)
  • Engineering & Computer Science (AREA)
  • Bioinformatics & Cheminformatics (AREA)
  • Life Sciences & Earth Sciences (AREA)
  • Physics & Mathematics (AREA)
  • Spectroscopy & Molecular Physics (AREA)
  • General Health & Medical Sciences (AREA)
  • Crystallography & Structural Chemistry (AREA)
  • Health & Medical Sciences (AREA)
  • Bioinformatics & Computational Biology (AREA)
  • Theoretical Computer Science (AREA)
  • Medicinal Chemistry (AREA)
  • Pharmacology & Pharmacy (AREA)
  • Computing Systems (AREA)
  • Evolutionary Biology (AREA)
  • Medical Informatics (AREA)
  • Biotechnology (AREA)
  • Biophysics (AREA)
  • Management, Administration, Business Operations System, And Electronic Commerce (AREA)
  • Peptides Or Proteins (AREA)
  • Complex Calculations (AREA)
AT02718498T 2002-03-26 2002-03-26 Verfahren und system zum erstellen von optimalen modellen für dreidimensionale, molekulare strukturen ATE413655T1 (de)

Applications Claiming Priority (2)

Application Number Priority Date Filing Date Title
PCT/IN2002/000064 WO2003081510A1 (en) 2002-03-26 2002-03-26 Method and system to build optimal models of 3-dimensional molecular structures
US10/113,219 US7158891B2 (en) 2002-03-26 2002-03-28 Method and system to build optimal models of 3-dimensional molecular structures

Publications (1)

Publication Number Publication Date
ATE413655T1 true ATE413655T1 (de) 2008-11-15

Family

ID=30002053

Family Applications (1)

Application Number Title Priority Date Filing Date
AT02718498T ATE413655T1 (de) 2002-03-26 2002-03-26 Verfahren und system zum erstellen von optimalen modellen für dreidimensionale, molekulare strukturen

Country Status (9)

Country Link
US (1) US7158891B2 (de)
EP (1) EP1488364B1 (de)
JP (1) JP4209334B2 (de)
CN (1) CN1628316A (de)
AT (1) ATE413655T1 (de)
AU (1) AU2002249545B2 (de)
DE (1) DE60229788D1 (de)
ES (1) ES2315356T3 (de)
WO (1) WO2003081510A1 (de)

Families Citing this family (13)

* Cited by examiner, † Cited by third party
Publication number Priority date Publication date Assignee Title
CN1886659B (zh) * 2003-10-14 2010-05-26 维颂公司 计算在分子构型的多个分子子集之间亲合力函数的方法和系统
JP2006282929A (ja) * 2005-04-04 2006-10-19 Taiyo Nippon Sanso Corp 分子構造予測方法
US20090048817A1 (en) * 2006-03-15 2009-02-19 Nec Corporation Molecular structure prediction system, method, and program
EP2253715A1 (de) 2009-05-14 2010-11-24 RWTH Aachen Neue Targets zur Krebstherapie und/oder -diagnose
JP5697638B2 (ja) 2011-09-26 2015-04-08 富士フイルム株式会社 質点系の挙動を予測するシミュレーション装置およびシミュレーション方法並びにその方法を実行するためのプログラムおよび記録媒体
CN102864499A (zh) * 2012-08-09 2013-01-09 龙岩九健生物芯片技术研究所 一种生物芯片微阵列点阵方法
CN103500293B (zh) * 2013-09-05 2017-07-14 北京工业大学 一种非核糖体蛋白质‑rna复合物近天然结构的筛选方法
CN104965976B (zh) * 2015-06-12 2018-02-27 北京京东尚科信息技术有限公司 一种抽样方法和装置
US11515007B2 (en) 2016-03-11 2022-11-29 Merck Sharp & Dohme Llc In silico process for selecting protein formulation excipients
CN107704726A (zh) * 2017-10-13 2018-02-16 齐齐哈尔大学 一种利用粒子群模拟退火算法来进行蛋白质折叠预测的方法
CN112837415B (zh) * 2021-02-07 2024-12-24 浙江工业大学 一种蛋白质冷冻电镜投影图像的三维结构重建方法
CN114121146B (zh) * 2021-11-29 2023-10-03 山东建筑大学 一种基于并行和蒙特卡罗策略的rna三级结构预测方法
CN115328117B (zh) * 2022-07-15 2023-07-14 大理大学 基于强化学习的蛋白质动态配体通道最优路径分析方法

Family Cites Families (4)

* Cited by examiner, † Cited by third party
Publication number Priority date Publication date Assignee Title
US5884230A (en) * 1993-04-28 1999-03-16 Immunex Corporation Method and system for protein modeling
DK0974111T3 (da) * 1997-04-11 2003-04-22 California Inst Of Techn Apparat og metode til automatiseret design af proteiner
GB9724784D0 (en) * 1997-11-24 1998-01-21 Biofocus Plc Method of designing chemical substances
US6188956B1 (en) * 1998-12-30 2001-02-13 Garmin Corporation Navigation device and method for selectively displaying thoroughfare names

Also Published As

Publication number Publication date
US7158891B2 (en) 2007-01-02
AU2002249545B2 (en) 2007-10-18
EP1488364A1 (de) 2004-12-22
AU2002249545A1 (en) 2003-10-08
CN1628316A (zh) 2005-06-15
ES2315356T3 (es) 2009-04-01
US20030187585A1 (en) 2003-10-02
JP4209334B2 (ja) 2009-01-14
EP1488364B1 (de) 2008-11-05
JP2005524129A (ja) 2005-08-11
DE60229788D1 (de) 2008-12-18
WO2003081510A1 (en) 2003-10-02

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