YU25603A - Metoda za rad kompjuterskog sistema za obavljanje odvojene substrukturne analize - Google Patents

Metoda za rad kompjuterskog sistema za obavljanje odvojene substrukturne analize

Info

Publication number
YU25603A
YU25603A YU25603A YUP25603A YU25603A YU 25603 A YU25603 A YU 25603A YU 25603 A YU25603 A YU 25603A YU P25603 A YUP25603 A YU P25603A YU 25603 A YU25603 A YU 25603A
Authority
YU
Yugoslavia
Prior art keywords
biological
fragments
fragment
computer system
molecules
Prior art date
Application number
YU25603A
Other languages
English (en)
Inventor
Dennis Church
Jaques Colinge
Original Assignee
Applies 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 Applies Research Systems Ars Holding N.V. filed Critical Applies Research Systems Ars Holding N.V.
Publication of YU25603A publication Critical patent/YU25603A/sh

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)

Abstract

Ovaj pronalazak daje metodu za rad kompjuterskog sistema, i odgovarajuci kompjuterski sistem za obavljanje odvojene substrukturne analize. Prvo, se pristupa bazi podataka molekulskih struktura. Ova baza podataka se moze pretrazivati po informacijama o molekulskoj strukturi i bloloskim i/ili hemijskim svojstvima. U toj bazi podataka, identifikuje se skup molekula koji imaju data bioloska i/ili hemijska svojstva. Fragmenti molekula u tom postupku se onda odredjuju, pa se izracunava vrednost skora za svaki fragment, sto govori o doprinosu odredjenog fragmenta datom bioloskom i/ili hemijskom svojstvu. Konacno, obavlja se proces ponavljanja analizom odredjenih fragmenata i izracunatih vrednosti skora, gde se odabira prvo najmanje jedan fragment cija vrednost skora ukazuje na veliki doprinos datom bioloskom i/ili hemijskom svojstvu, a potom se ponavljaju faze pristupa, identifikacije, odredjivanja i izracunavanja. Fragmenti mogu da budu strukturne podjedinice molekula. U ova bioloska i/ili hemijska svojstva spadaju biohemijska, farmakoloska, toksikoloska, pesticidna, herbicidna i kataliticka svojstva. Ovaj pronalazak se po mogucstvu koristi za povratno sekvenciranje DNK ili otkrivanje lekova. U preporucene oblike spada proces ponavljanja koji povecava velicinu fragmenta u svakoj iteraciji, koriscenje generickih substruktura i proces aniliranja koji fragmente spaja.
YU25603A 2000-10-17 2001-10-16 Metoda za rad kompjuterskog sistema za obavljanje odvojene substrukturne analize YU25603A (sh)

Applications Claiming Priority (1)

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

Publications (1)

Publication Number Publication Date
YU25603A true YU25603A (sh) 2005-07-19

Family

ID=8173320

Family Applications (1)

Application Number Title Priority Date Filing Date
YU25603A YU25603A (sh) 2000-10-17 2001-10-16 Metoda za rad kompjuterskog sistema za obavljanje odvojene substrukturne analize

Country Status (24)

Country Link
US (1) US20040083060A1 (sh)
EP (1) EP1366440A2 (sh)
JP (2) JP2004512603A (sh)
KR (1) KR20030059196A (sh)
CN (1) CN1264110C (sh)
AU (2) AU2002215028B2 (sh)
BG (1) BG107717A (sh)
BR (1) BR0114987A (sh)
CA (1) CA2423672A1 (sh)
CZ (1) CZ20031090A3 (sh)
EA (1) EA005286B1 (sh)
EE (1) EE200300150A (sh)
HK (1) HK1061911A1 (sh)
HR (1) HRP20030240A2 (sh)
HU (1) HUP0302507A3 (sh)
IL (1) IL155332A0 (sh)
MX (1) MXPA03003422A (sh)
NO (1) NO20031730L (sh)
PL (1) PL364772A1 (sh)
SK (1) SK4682003A3 (sh)
UA (1) UA79231C2 (sh)
WO (1) WO2002033596A2 (sh)
YU (1) YU25603A (sh)
ZA (1) ZA200302395B (sh)

Families Citing this family (23)

* 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
EP2698733A4 (en) * 2011-04-11 2014-12-03 Jingbo Yan USES OF A MULTIDIMENSIONAL MATRIX IN THE DESIGN OF PHARMACEUTICAL MOLECULES AND METHOD FOR DESIGNING PHARMACEUTICAL MOLECULES
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
CN118197481A (zh) * 2018-09-13 2024-06-14 思科利康有限公司 预测化学结构性质的方法和系统
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
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
AU2002215028B2 (en) 2007-11-15
ZA200302395B (en) 2004-03-29
CN1264110C (zh) 2006-07-12
WO2002033596A3 (en) 2003-10-02
KR20030059196A (ko) 2003-07-07
UA79231C2 (en) 2007-06-11
CN1493051A (zh) 2004-04-28
HUP0302507A2 (hu) 2003-11-28
NO20031730D0 (no) 2003-04-14
BG107717A (bg) 2004-01-30
JP2004512603A (ja) 2004-04-22
NO20031730L (no) 2003-04-14
EA005286B1 (ru) 2004-12-30
HUP0302507A3 (en) 2004-05-28
AU1502802A (en) 2002-04-29
MXPA03003422A (es) 2004-05-04
SK4682003A3 (en) 2003-12-02
EA200300475A1 (ru) 2003-10-30
IL155332A0 (en) 2003-11-23
EP1366440A2 (en) 2003-12-03
PL364772A1 (en) 2004-12-13
HK1061911A1 (en) 2004-10-08
CZ20031090A3 (cs) 2004-01-14
HRP20030240A2 (en) 2005-02-28
JP2007137887A (ja) 2007-06-07
BR0114987A (pt) 2004-02-03
EE200300150A (et) 2003-08-15
CA2423672A1 (en) 2002-04-25
WO2002033596A2 (en) 2002-04-25
US20040083060A1 (en) 2004-04-29

Similar Documents

Publication Publication Date Title
YU25603A (sh) Metoda za rad kompjuterskog sistema za obavljanje odvojene substrukturne analize
Al-Shahrour et al. FatiGO: a web tool for finding significant associations of Gene Ontology terms with groups of genes
US8280640B2 (en) System and method for pattern recognition in sequential data
Fischer et al. CAFASP‐1: Critical assessment of fully automated structure prediction methods
Kolker et al. Global profiling of Shewanella oneidensis MR-1: expression of hypothetical genes and improved functional annotations
JP2021509572A (ja) 標的核酸のシークエンシングデータをアライメントする方法
Höllbacher et al. Seq-ing answers: Current data integration approaches to uncover mechanisms of transcriptional regulation
Feng et al. Probability-based pattern recognition and statistical framework for randomization: modeling tandem mass spectrum/peptide sequence false match frequencies
Dotan et al. Effect of tokenization on transformers for biological sequences
CN112951319A (zh) 一种筛选siRNA序列以降低脱靶效应的方法及系统
RU2005133192A (ru) Геномный профиль сайтов связывания регуляторного фактора
KR20200102182A (ko) 염기 서열 클러스터링 기법을 이용한 생물종 분류 방법 및 장치
US8214153B1 (en) Methods for determining the genetic affinity of microorganisms and viruses
Danek et al. Application of the Burrows-Wheeler transform for searching for approximate tandem repeats
Gramelsberger Big Data Revolution or Data Hubris? On the Data Positivism of Molecular Biology
EP2359281B1 (en) Method and device for efficient searching of dna sequence based on energy bands of dna spectrogram
Shelenkov et al. Search of regular sequences in promoters from eukaryotic genomes
CN109658984B (zh) 一种信息推荐和信息推荐模型训练方法、相关装置
Brookfield The effect of relatedness on likelihood ratios and the use of conservative estimates
Jurisica et al. Understanding biology through intelligent systems
ARNER A quantitative study of the DNP repeat separation method in shotgun sequencing
Dawood et al. Human Verification System based on DNA Biometrics
Hunter Progress in computational molecular biology
Pokrzywa Application of the Burrows-Wheeler Transform for searching for tandem repeats in DNA sequences
Heron Analysing and quantitatively modelling nucleosome binding preferences