BG107717A - Метод за работа на компютърна система за извършване на цифров структурен анализ - Google Patents

Метод за работа на компютърна система за извършване на цифров структурен анализ Download PDF

Info

Publication number
BG107717A
BG107717A BG107717A BG10771703A BG107717A BG 107717 A BG107717 A BG 107717A BG 107717 A BG107717 A BG 107717A BG 10771703 A BG10771703 A BG 10771703A BG 107717 A BG107717 A BG 107717A
Authority
BG
Bulgaria
Prior art keywords
chemical
molecules
compounds
fragment
biological
Prior art date
Application number
BG107717A
Other languages
Bulgarian (bg)
English (en)
Inventor
Dennis Church
Jacques Colinge
Original Assignee
Applied Research Systems Ars Holding N.V.
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 Ars Holding N.V. filed Critical Applied Research Systems Ars Holding N.V.
Publication of BG107717A publication Critical patent/BG107717A/bg

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)
  • 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)
  • Complex Calculations (AREA)
  • Management, Administration, Business Operations System, And Electronic Commerce (AREA)
BG107717A 2000-10-17 2003-04-10 Метод за работа на компютърна система за извършване на цифров структурен анализ BG107717A (bg)

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
BG107717A true BG107717A (bg) 2004-01-30

Family

ID=8173320

Family Applications (1)

Application Number Title Priority Date Filing Date
BG107717A BG107717A (bg) 2000-10-17 2003-04-10 Метод за работа на компютърна система за извършване на цифров структурен анализ

Country Status (24)

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

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
WO2005091169A1 (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
TW201027376A (en) * 2008-12-05 2010-07-16 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
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
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
US11995557B2 (en) * 2017-05-30 2024-05-28 Kuano Ltd. Tensor network machine learning system
US11710543B2 (en) 2017-10-19 2023-07-25 Schrödinger, Inc. Methods for predicting an active set of compounds having alternative cores, and drug discovery methods involving the same
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
WO2020054839A1 (ja) * 2018-09-14 2020-03-19 富士フイルム株式会社 化合物の合成適性の評価方法、化合物の合成適性の評価プログラム及び化合物の合成適性の評価装置
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
WO1994028504A1 (en) * 1993-05-21 1994-12-08 Arris Pharmaceutical A 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
EP1366440A2 (en) 2003-12-03
NO20031730D0 (no) 2003-04-14
HUP0302507A2 (hu) 2003-11-28
BR0114987A (pt) 2004-02-03
JP2007137887A (ja) 2007-06-07
EA005286B1 (ru) 2004-12-30
US20040083060A1 (en) 2004-04-29
SK4682003A3 (en) 2003-12-02
IL155332A0 (en) 2003-11-23
KR20030059196A (ko) 2003-07-07
CA2423672A1 (en) 2002-04-25
MXPA03003422A (es) 2004-05-04
CN1493051A (zh) 2004-04-28
EA200300475A1 (ru) 2003-10-30
YU25603A (sh) 2005-07-19
AU2002215028B2 (en) 2007-11-15
EE200300150A (et) 2003-08-15
HUP0302507A3 (en) 2004-05-28
NO20031730L (no) 2003-04-14
WO2002033596A3 (en) 2003-10-02
CZ20031090A3 (cs) 2004-01-14
HK1061911A1 (en) 2004-10-08
PL364772A1 (en) 2004-12-13
JP2004512603A (ja) 2004-04-22
UA79231C2 (en) 2007-06-11
ZA200302395B (en) 2004-03-29
WO2002033596A2 (en) 2002-04-25
CN1264110C (zh) 2006-07-12
HRP20030240A2 (en) 2005-02-28
AU1502802A (en) 2002-04-29

Similar Documents

Publication Publication Date Title
BG107717A (bg) Метод за работа на компютърна система за извършване на цифров структурен анализ
Boyle et al. Expanding the olfactory code by in silico decoding of odor-receptor chemical space
Schenone et al. Target identification and mechanism of action in chemical biology and drug discovery
Bensimon et al. Mass spectrometry–based proteomics and network biology
von Korff et al. Comparison of ligand-and structure-based virtual screening on the DUD data set
AU2002215028A1 (en) Method of operating a computer system to perform a discrete substructural analysis
JP2009520278A (ja) 科学情報知識管理のためのシステムおよび方法
CN110326051B (zh) 用于识别生物样本中的表达区别要素的方法和分析系统
Williams et al. Exploring G protein-coupled receptor signaling networks using SILAC-based phosphoproteomics
EP1540505A2 (en) Systems and methods for inferring biological networks
Guruceaga et al. Enhanced missing proteins detection in NCI60 cell lines using an integrative search engine approach
Pascovici et al. Combining protein ratio p-values as a pragmatic approach to the analysis of multirun iTRAQ experiments
Feng et al. Massive Human Co‐Expression Network and Its Medical Applications
US7848890B2 (en) Method and system for predicting gene pathway using gene expression pattern data and protein interaction data
Watson et al. Using multilayer heterogeneous networks to infer functions of phosphorylated sites
Vanderaa et al. Utilizing Scp for the analysis and replication of single-cell proteomics data
Ashenden Screening library design
US20030124548A1 (en) Method for association of genomic and proteomic pathways associated with physiological or pathophysiological processes
JP4298101B2 (ja) 類似発現パターン抽出方法及び関連生体高分子抽出方法
Heffelfinger et al. Carbon Sequestration in Synechococcus Sp.: from molecular machines to hierarchical modeling
Neelamraju et al. The energy landscape perspective: cutting a Gordian knot
Inhester Mining of Interaction Geometries in Collections of Protein Structures
Ruths et al. De novo signaling pathway predictions based on protein-protein interaction, targeted therapy and protein microarray analysis
Ju et al. Understanding kidney disease: toward the integration of regulatory networks across species
Sachs et al. Learning Signaling Pathway Structures