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HK1061911A1 - Method of operating a computer system to perform adiscrete substructural analysis - Google Patents

Method of operating a computer system to perform adiscrete substructural analysis

Info

Publication number
HK1061911A1
HK1061911A1 HK04104959A HK04104959A HK1061911A1 HK 1061911 A1 HK1061911 A1 HK 1061911A1 HK 04104959 A HK04104959 A HK 04104959A HK 04104959 A HK04104959 A HK 04104959A HK 1061911 A1 HK1061911 A1 HK 1061911A1
Authority
HK
Hong Kong
Prior art keywords
adiscrete
perform
operating
computer system
substructural analysis
Prior art date
Application number
HK04104959A
Other languages
English (en)
Inventor
Dennis Church
Jacques Colinge
Original Assignee
Applied Research Systems
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 Applied Research Systems filed Critical Applied Research Systems
Publication of HK1061911A1 publication Critical patent/HK1061911A1/xx

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
    • 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
    • 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

Landscapes

  • Chemical & Material Sciences (AREA)
  • Crystallography & Structural Chemistry (AREA)
  • Life Sciences & Earth Sciences (AREA)
  • Engineering & Computer Science (AREA)
  • Bioinformatics & Cheminformatics (AREA)
  • Physics & Mathematics (AREA)
  • Bioinformatics & Computational Biology (AREA)
  • Spectroscopy & Molecular Physics (AREA)
  • Theoretical Computer Science (AREA)
  • Health & Medical Sciences (AREA)
  • Biophysics (AREA)
  • Medical Informatics (AREA)
  • Medicinal Chemistry (AREA)
  • Computing Systems (AREA)
  • Biotechnology (AREA)
  • Evolutionary Biology (AREA)
  • General Health & Medical Sciences (AREA)
  • Pharmacology & Pharmacy (AREA)
  • Investigating Or Analysing Biological Materials (AREA)
  • Information Retrieval, Db Structures And Fs Structures Therefor (AREA)
  • Measuring Or Testing Involving Enzymes Or Micro-Organisms (AREA)
  • Organic Low-Molecular-Weight Compounds And Preparation Thereof (AREA)
  • Complex Calculations (AREA)
  • Management, Administration, Business Operations System, And Electronic Commerce (AREA)
HK04104959A 2000-10-17 2004-07-08 Method of operating a computer system to perform adiscrete substructural analysis HK1061911A1 (en)

Applications Claiming Priority (2)

Application Number Priority Date Filing Date Title
EP00309114 2000-10-17
PCT/EP2001/011955 WO2002033596A2 (en) 2000-10-17 2001-10-16 Method of operating a computer system to perform a discrete substructural analysis

Publications (1)

Publication Number Publication Date
HK1061911A1 true HK1061911A1 (en) 2004-10-08

Family

ID=8173320

Family Applications (1)

Application Number Title Priority Date Filing Date
HK04104959A HK1061911A1 (en) 2000-10-17 2004-07-08 Method of operating a computer system to perform adiscrete substructural analysis

Country Status (24)

Country Link
US (1) US20040083060A1 (xx)
EP (1) EP1366440A2 (xx)
JP (2) JP2004512603A (xx)
KR (1) KR20030059196A (xx)
CN (1) CN1264110C (xx)
AU (2) AU1502802A (xx)
BG (1) BG107717A (xx)
BR (1) BR0114987A (xx)
CA (1) CA2423672A1 (xx)
CZ (1) CZ20031090A3 (xx)
EA (1) EA005286B1 (xx)
EE (1) EE200300150A (xx)
HK (1) HK1061911A1 (xx)
HR (1) HRP20030240A2 (xx)
HU (1) HUP0302507A3 (xx)
IL (1) IL155332A0 (xx)
MX (1) MXPA03003422A (xx)
NO (1) NO20031730L (xx)
PL (1) PL364772A1 (xx)
SK (1) SK4682003A3 (xx)
UA (1) UA79231C2 (xx)
WO (1) WO2002033596A2 (xx)
YU (1) YU25603A (xx)
ZA (1) ZA200302395B (xx)

Families Citing this family (24)

* Cited by examiner, † Cited by third party
Publication number Priority date Publication date Assignee Title
WO2005069188A1 (ja) * 2003-12-26 2005-07-28 Dainippon Sumitomo Pharma Co., Ltd. 化合物および蛋白質間の相互作用を予測するシステム
CA2554979A1 (en) * 2004-03-05 2005-09-29 Applied Research Systems Ars Holding N.V. Method for fast substructure searching in non-enumerated chemical libraries
JP2006090733A (ja) * 2004-09-21 2006-04-06 Fuji Photo Film Co Ltd 化合物抽出装置およびプログラム
EP1762954B1 (en) * 2005-08-01 2019-08-21 F.Hoffmann-La Roche Ag Automated generation of multi-dimensional structure activity and structure property relationships
JP5512077B2 (ja) * 2006-11-22 2014-06-04 株式会社 資生堂 安全性評価方法、安全性評価システム及び安全性評価プログラム
EP2361410A4 (en) * 2008-12-05 2015-11-11 Decript Inc METHOD FOR GENERATING VIRTUAL SUBSTANCE LIBRARIES IN A MARKUSH STRUCTURE
CN102043864A (zh) * 2010-12-30 2011-05-04 中山大学 中药心血管毒性分析的计算机操作方法及其系统
US20140032198A1 (en) * 2011-04-11 2014-01-30 Jingbo Yan Application of multidimensional matrix for drug moleculas design and the methodologies for drug molecular design
CN102262715B (zh) * 2011-06-01 2013-09-11 山东大学 Bcl-2蛋白抑制剂三维定量构效关系模型的构建方法及应用
ES2392915B1 (es) * 2011-06-03 2013-09-13 Univ Sevilla Compuestos bioactivos polifenolicos conteniendo azufre o selenio y sus usos
US9946847B2 (en) 2012-09-22 2018-04-17 Bioblocks Inc. Libraries of compounds having desired properties and methods for making and using them
CN103049674A (zh) * 2013-01-26 2013-04-17 北京东方灵盾科技有限公司 一种化学药物hERG钾离子通道阻断作用的定性预测方法及其系统
US9424517B2 (en) 2013-10-08 2016-08-23 Baker Hughes Incorporated Methods, systems and computer program products for chemical hazard evaluation
US9799006B2 (en) 2013-10-08 2017-10-24 Baker Hughes Incorporated Methods, systems and computer program products for chemical hazard evaluation
WO2016179531A1 (en) * 2015-05-07 2016-11-10 University Of Kentucky Research Foundation Method for designing compounds and compositions useful for targeting high stoichiometric complexes to treat conditions
EP3206145A1 (en) * 2016-02-09 2017-08-16 InnovativeHealth Group SL Method for producing a topical dermal formulation for cosmetic use
EP3646250A1 (en) * 2017-05-30 2020-05-06 GTN Ltd Tensor network machine learning system
EP3697922A4 (en) * 2017-10-19 2020-12-30 Schrodinger, Inc. PREDICTION OF AN ACTIVE SET OF COMPOUNDS WITH ALTERNATIVE CORES
JP7425047B2 (ja) * 2018-09-13 2024-01-30 サイクリカ インコーポレイテッド 化学構造の性質を予測するための方法およびシステム
CN112689877A (zh) * 2018-09-14 2021-04-20 富士胶片株式会社 化合物的合成适用性的评价方法、化合物的合成适用性的评价程序及化合物的合成适用性的评价装置
US11580275B1 (en) * 2018-12-18 2023-02-14 X Development Llc Experimental discovery processes
EP3712897A1 (en) * 2019-03-22 2020-09-23 Tata Consultancy Services Limited Automated prediction of biological response of chemical compounds based on chemical information
CN110728078B (zh) * 2019-11-14 2022-11-25 吉林大学 一种基于胶粘剂化学特性的粘接结构在全服役温度区间下的力学性能的预测方法
CN111354424B (zh) * 2020-02-27 2023-06-23 北京晶泰科技有限公司 一种潜在活性分子的预测方法、装置和计算设备

Family Cites Families (4)

* Cited by examiner, † Cited by third party
Publication number Priority date Publication date Assignee Title
US6081766A (en) * 1993-05-21 2000-06-27 Axys Pharmaceuticals, Inc. Machine-learning approach to modeling biological activity for molecular design and to modeling other characteristics
US5463564A (en) * 1994-09-16 1995-10-31 3-Dimensional Pharmaceuticals, Inc. System and method of automatically generating chemical compounds with desired properties
AU3001500A (en) * 1999-02-19 2000-09-04 Bioreason, Inc. Method and system for artificial intelligence directed lead discovery through multi-domain clustering
AU4565600A (en) * 1999-06-18 2001-01-09 Synt:Em (S.A.) Identifying active molecules using physico-chemical parameters

Also Published As

Publication number Publication date
EA200300475A1 (ru) 2003-10-30
CZ20031090A3 (cs) 2004-01-14
BR0114987A (pt) 2004-02-03
ZA200302395B (en) 2004-03-29
JP2007137887A (ja) 2007-06-07
KR20030059196A (ko) 2003-07-07
EE200300150A (et) 2003-08-15
EA005286B1 (ru) 2004-12-30
US20040083060A1 (en) 2004-04-29
IL155332A0 (en) 2003-11-23
NO20031730D0 (no) 2003-04-14
CN1264110C (zh) 2006-07-12
CA2423672A1 (en) 2002-04-25
UA79231C2 (en) 2007-06-11
HRP20030240A2 (en) 2005-02-28
HUP0302507A2 (hu) 2003-11-28
WO2002033596A2 (en) 2002-04-25
SK4682003A3 (en) 2003-12-02
WO2002033596A3 (en) 2003-10-02
YU25603A (sh) 2005-07-19
EP1366440A2 (en) 2003-12-03
CN1493051A (zh) 2004-04-28
MXPA03003422A (es) 2004-05-04
AU1502802A (en) 2002-04-29
PL364772A1 (en) 2004-12-13
HUP0302507A3 (en) 2004-05-28
JP2004512603A (ja) 2004-04-22
NO20031730L (no) 2003-04-14
BG107717A (bg) 2004-01-30
AU2002215028B2 (en) 2007-11-15

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Legal Events

Date Code Title Description
PC Patent ceased (i.e. patent has lapsed due to the failure to pay the renewal fee)

Effective date: 20091016