ZA200302395B - Method of operating a computer system to perform a discrete substructural analysis. - Google Patents

Method of operating a computer system to perform a discrete substructural analysis. Download PDF

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Publication number
ZA200302395B
ZA200302395B ZA200302395A ZA200302395A ZA200302395B ZA 200302395 B ZA200302395 B ZA 200302395B ZA 200302395 A ZA200302395 A ZA 200302395A ZA 200302395 A ZA200302395 A ZA 200302395A ZA 200302395 B ZA200302395 B ZA 200302395B
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ZA
South Africa
Prior art keywords
chemical
molecules
compounds
fragment
fragments
Prior art date
Application number
ZA200302395A
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 ZA200302395B publication Critical patent/ZA200302395B/en

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    • 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

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  • Chemical & Material Sciences (AREA)
  • Engineering & Computer Science (AREA)
  • Bioinformatics & Cheminformatics (AREA)
  • Life Sciences & Earth Sciences (AREA)
  • Crystallography & Structural Chemistry (AREA)
  • Spectroscopy & Molecular Physics (AREA)
  • Theoretical Computer Science (AREA)
  • Health & Medical Sciences (AREA)
  • Physics & Mathematics (AREA)
  • Bioinformatics & Computational Biology (AREA)
  • Biotechnology (AREA)
  • Computing Systems (AREA)
  • Pharmacology & Pharmacy (AREA)
  • Evolutionary Biology (AREA)
  • General Health & Medical Sciences (AREA)
  • Medical Informatics (AREA)
  • Medicinal Chemistry (AREA)
  • Biophysics (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)
  • Management, Administration, Business Operations System, And Electronic Commerce (AREA)
  • Complex Calculations (AREA)
ZA200302395A 2000-10-17 2001-10-16 Method of operating a computer system to perform a discrete substructural analysis. ZA200302395B (en)

Applications Claiming Priority (1)

Application Number Priority Date Filing Date Title
EP00309114 2000-10-17

Publications (1)

Publication Number Publication Date
ZA200302395B true ZA200302395B (en) 2004-03-29

Family

ID=8173320

Family Applications (1)

Application Number Title Priority Date Filing Date
ZA200302395A ZA200302395B (en) 2000-10-17 2001-10-16 Method of operating a computer system to perform a discrete substructural analysis.

Country Status (23)

Country Link
US (1) US20040083060A1 (cs)
EP (1) EP1366440A2 (cs)
JP (2) JP2004512603A (cs)
KR (1) KR20030059196A (cs)
CN (1) CN1264110C (cs)
AU (2) AU2002215028B2 (cs)
BG (1) BG107717A (cs)
BR (1) BR0114987A (cs)
CA (1) CA2423672A1 (cs)
CZ (1) CZ20031090A3 (cs)
EA (1) EA005286B1 (cs)
EE (1) EE200300150A (cs)
HR (1) HRP20030240A2 (cs)
HU (1) HUP0302507A3 (cs)
IL (1) IL155332A0 (cs)
MX (1) MXPA03003422A (cs)
NO (1) NO20031730L (cs)
PL (1) PL364772A1 (cs)
SK (1) SK4682003A3 (cs)
UA (1) UA79231C2 (cs)
WO (1) WO2002033596A2 (cs)
YU (1) YU25603A (cs)
ZA (1) ZA200302395B (cs)

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* Cited by examiner, † Cited by third party
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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
US20070260583A1 (en) * 2004-03-05 2007-11-08 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
US20100205214A1 (en) * 2008-12-05 2010-08-12 Decript Inc. Method for Creating Virtual Compound Libraries Within Markush Structure Patent Claims
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
WO2012139421A1 (zh) * 2011-04-11 2012-10-18 Yan Jingbo 多维矩阵用于药物分子设计的应用及药物分子设计方法
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
US9799006B2 (en) 2013-10-08 2017-10-24 Baker Hughes Incorporated Methods, systems and computer program products for chemical hazard evaluation
US9424517B2 (en) 2013-10-08 2016-08-23 Baker Hughes Incorporated Methods, systems and computer program products for chemical hazard evaluation
US10975412B2 (en) 2015-05-07 2021-04-13 University Of Kentucky Research Foundation Method for designing compounds and compositions useful for targeting high stoichiometric complexes to treat conditions, including treatment of viruses, bacteria, and cancers having acquired drug resistance
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
JP7317815B2 (ja) * 2017-10-19 2023-07-31 シュレーディンガー インコーポレイテッド 代替コアを有する化合物の活性セットを予測する方法、およびそれを伴う創薬方法
WO2020051714A1 (en) * 2018-09-13 2020-03-19 Cyclica Inc. Method and system for predicting properties of chemical structures
EP3852113A4 (en) * 2018-09-14 2021-10-27 FUJIFILM Corporation Method for assessing synthesis suitability of compound, program for assessing synthesis suitability of compound, and apparatus for assessing synthesis suitability of compound
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
WO2000049539A1 (en) * 1999-02-19 2000-08-24 Bioreason, Inc. Method and system for artificial intelligence directed lead discovery through multi-domain clustering
WO2000079263A2 (en) * 1999-06-18 2000-12-28 Synt:Em S.A. Identifying active molecules using physico-chemical parameters

Also Published As

Publication number Publication date
EA005286B1 (ru) 2004-12-30
BR0114987A (pt) 2004-02-03
PL364772A1 (en) 2004-12-13
SK4682003A3 (en) 2003-12-02
CA2423672A1 (en) 2002-04-25
HUP0302507A2 (hu) 2003-11-28
MXPA03003422A (es) 2004-05-04
HRP20030240A2 (en) 2005-02-28
IL155332A0 (en) 2003-11-23
US20040083060A1 (en) 2004-04-29
CZ20031090A3 (cs) 2004-01-14
HUP0302507A3 (en) 2004-05-28
UA79231C2 (en) 2007-06-11
EA200300475A1 (ru) 2003-10-30
NO20031730D0 (no) 2003-04-14
BG107717A (bg) 2004-01-30
EE200300150A (et) 2003-08-15
CN1493051A (zh) 2004-04-28
HK1061911A1 (en) 2004-10-08
CN1264110C (zh) 2006-07-12
KR20030059196A (ko) 2003-07-07
WO2002033596A2 (en) 2002-04-25
JP2007137887A (ja) 2007-06-07
YU25603A (sh) 2005-07-19
AU2002215028B2 (en) 2007-11-15
EP1366440A2 (en) 2003-12-03
WO2002033596A3 (en) 2003-10-02
NO20031730L (no) 2003-04-14
JP2004512603A (ja) 2004-04-22
AU1502802A (en) 2002-04-29

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