JPWO2020213417A1 - - Google Patents

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Publication number
JPWO2020213417A1
JPWO2020213417A1 JP2021514871A JP2021514871A JPWO2020213417A1 JP WO2020213417 A1 JPWO2020213417 A1 JP WO2020213417A1 JP 2021514871 A JP2021514871 A JP 2021514871A JP 2021514871 A JP2021514871 A JP 2021514871A JP WO2020213417 A1 JPWO2020213417 A1 JP WO2020213417A1
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JP
Japan
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JP2021514871A
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JP7297057B2 (ja
JPWO2020213417A5 (ja
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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
    • G16C20/30—Prediction of properties of chemical compounds, compositions or mixtures
    • G—PHYSICS
    • G06—COMPUTING; CALCULATING OR COUNTING
    • G06F—ELECTRIC DIGITAL DATA PROCESSING
    • G06F18/00—Pattern recognition
    • G06F18/20—Analysing
    • G06F18/21—Design or setup of recognition systems or techniques; Extraction of features in feature space; Blind source separation
    • G—PHYSICS
    • G06—COMPUTING; CALCULATING OR COUNTING
    • G06F—ELECTRIC DIGITAL DATA PROCESSING
    • G06F18/00—Pattern recognition
    • G06F18/20—Analysing
    • G06F18/22—Matching criteria, e.g. proximity measures
    • G—PHYSICS
    • G06—COMPUTING; CALCULATING OR COUNTING
    • G06N—COMPUTING ARRANGEMENTS BASED ON SPECIFIC COMPUTATIONAL MODELS
    • G06N20/00—Machine learning
    • G—PHYSICS
    • G06—COMPUTING; CALCULATING OR COUNTING
    • G06N—COMPUTING ARRANGEMENTS BASED ON SPECIFIC COMPUTATIONAL MODELS
    • G06N3/00—Computing arrangements based on biological models
    • G06N3/02—Neural networks
    • G06N3/04—Architecture, e.g. interconnection topology
    • G06N3/045—Combinations of networks
    • G—PHYSICS
    • G06—COMPUTING; CALCULATING OR COUNTING
    • G06N—COMPUTING ARRANGEMENTS BASED ON SPECIFIC COMPUTATIONAL MODELS
    • G06N3/00—Computing arrangements based on biological models
    • G06N3/02—Neural networks
    • G06N3/08—Learning methods
    • G—PHYSICS
    • G06—COMPUTING; CALCULATING OR COUNTING
    • G06T—IMAGE DATA PROCESSING OR GENERATION, IN GENERAL
    • G06T17/00—Three dimensional [3D] modelling, e.g. data description of 3D objects
    • G—PHYSICS
    • G06—COMPUTING; CALCULATING OR COUNTING
    • G06V—IMAGE OR VIDEO RECOGNITION OR UNDERSTANDING
    • G06V20/00—Scenes; Scene-specific elements
    • G06V20/60—Type of objects
    • G06V20/64—Three-dimensional objects
    • 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
    • G16B15/20—Protein or domain folding
    • 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
    • G16B40/00—ICT specially adapted for biostatistics; ICT specially adapted for bioinformatics-related machine learning or data mining, e.g. knowledge discovery or pattern finding
    • G16B40/20—Supervised data analysis
    • 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
    • G16H—HEALTHCARE INFORMATICS, i.e. INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR THE HANDLING OR PROCESSING OF MEDICAL OR HEALTHCARE DATA
    • G16H10/00—ICT specially adapted for the handling or processing of patient-related medical or healthcare data
    • G16H10/20—ICT specially adapted for the handling or processing of patient-related medical or healthcare data for electronic clinical trials or questionnaires
    • G—PHYSICS
    • G16—INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
    • G16H—HEALTHCARE INFORMATICS, i.e. INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR THE HANDLING OR PROCESSING OF MEDICAL OR HEALTHCARE DATA
    • G16H20/00—ICT specially adapted for therapies or health-improving plans, e.g. for handling prescriptions, for steering therapy or for monitoring patient compliance
    • G16H20/10—ICT specially adapted for therapies or health-improving plans, e.g. for handling prescriptions, for steering therapy or for monitoring patient compliance relating to drugs or medications, e.g. for ensuring correct administration to patients
    • G—PHYSICS
    • G16—INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
    • G16H—HEALTHCARE INFORMATICS, i.e. INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR THE HANDLING OR PROCESSING OF MEDICAL OR HEALTHCARE DATA
    • G16H50/00—ICT specially adapted for medical diagnosis, medical simulation or medical data mining; ICT specially adapted for detecting, monitoring or modelling epidemics or pandemics
    • G16H50/20—ICT specially adapted for medical diagnosis, medical simulation or medical data mining; ICT specially adapted for detecting, monitoring or modelling epidemics or pandemics for computer-aided diagnosis, e.g. based on medical expert systems
    • G—PHYSICS
    • G16—INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
    • G16H—HEALTHCARE INFORMATICS, i.e. INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR THE HANDLING OR PROCESSING OF MEDICAL OR HEALTHCARE DATA
    • G16H70/00—ICT specially adapted for the handling or processing of medical references
    • G16H70/40—ICT specially adapted for the handling or processing of medical references relating to drugs, e.g. their side effects or intended usage
    • G—PHYSICS
    • G01—MEASURING; TESTING
    • G01N—INVESTIGATING OR ANALYSING MATERIALS BY DETERMINING THEIR CHEMICAL OR PHYSICAL PROPERTIES
    • G01N33/00—Investigating or analysing materials by specific methods not covered by groups G01N1/00 - G01N31/00
    • G01N33/15—Medicinal preparations ; Physical properties thereof, e.g. dissolubility
    • 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
    • G16C20/60—In silico combinatorial chemistry
    • G16C20/64—Screening of libraries
    • 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
    • G16C20/70—Machine learning, data mining or chemometrics
    • 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
    • Y02—TECHNOLOGIES OR APPLICATIONS FOR MITIGATION OR ADAPTATION AGAINST CLIMATE CHANGE
    • Y02A—TECHNOLOGIES FOR ADAPTATION TO CLIMATE CHANGE
    • Y02A90/00—Technologies having an indirect contribution to adaptation to climate change
    • Y02A90/10—Information and communication technologies [ICT] supporting adaptation to climate change, e.g. for weather forecasting or climate simulation

Landscapes

  • Engineering & Computer Science (AREA)
  • Theoretical Computer Science (AREA)
  • Physics & Mathematics (AREA)
  • Health & Medical Sciences (AREA)
  • Bioinformatics & Cheminformatics (AREA)
  • Life Sciences & Earth Sciences (AREA)
  • General Health & Medical Sciences (AREA)
  • Data Mining & Analysis (AREA)
  • Chemical & Material Sciences (AREA)
  • Medical Informatics (AREA)
  • Bioinformatics & Computational Biology (AREA)
  • Computing Systems (AREA)
  • General Physics & Mathematics (AREA)
  • Software Systems (AREA)
  • Evolutionary Computation (AREA)
  • Artificial Intelligence (AREA)
  • Public Health (AREA)
  • Crystallography & Structural Chemistry (AREA)
  • Spectroscopy & Molecular Physics (AREA)
  • General Engineering & Computer Science (AREA)
  • Epidemiology (AREA)
  • Medicinal Chemistry (AREA)
  • Computer Vision & Pattern Recognition (AREA)
  • Biophysics (AREA)
  • Biomedical Technology (AREA)
  • Evolutionary Biology (AREA)
  • Primary Health Care (AREA)
  • Mathematical Physics (AREA)
  • Pharmacology & Pharmacy (AREA)
  • Biotechnology (AREA)
  • Computational Linguistics (AREA)
  • Databases & Information Systems (AREA)
  • Molecular Biology (AREA)
  • Computer Graphics (AREA)
  • Geometry (AREA)
  • Toxicology (AREA)
  • Pathology (AREA)
  • Bioethics (AREA)
  • Multimedia (AREA)
  • Information Retrieval, Db Structures And Fs Structures Therefor (AREA)
JP2021514871A 2019-04-16 2020-04-02 特徴量算出方法、特徴量算出プログラム、特徴量算出装置、スクリーニング方法、スクリーニングプログラム、及び化合物創出方法 Active JP7297057B2 (ja)

Applications Claiming Priority (3)

Application Number Priority Date Filing Date Title
JP2019078090 2019-04-16
JP2019078090 2019-04-16
PCT/JP2020/015198 WO2020213417A1 (ja) 2019-04-16 2020-04-02 特徴量算出方法、特徴量算出プログラム、特徴量算出装置、スクリーニング方法、スクリーニングプログラム、及び化合物創出方法

Publications (3)

Publication Number Publication Date
JPWO2020213417A1 true JPWO2020213417A1 (ja) 2020-10-22
JPWO2020213417A5 JPWO2020213417A5 (ja) 2022-01-20
JP7297057B2 JP7297057B2 (ja) 2023-06-23

Family

ID=72836826

Family Applications (1)

Application Number Title Priority Date Filing Date
JP2021514871A Active JP7297057B2 (ja) 2019-04-16 2020-04-02 特徴量算出方法、特徴量算出プログラム、特徴量算出装置、スクリーニング方法、スクリーニングプログラム、及び化合物創出方法

Country Status (7)

Country Link
US (1) US20220028499A1 (ja)
EP (1) EP3957989A4 (ja)
JP (1) JP7297057B2 (ja)
CN (1) CN113711035A (ja)
CA (1) CA3136930A1 (ja)
SG (1) SG11202110812YA (ja)
WO (1) WO2020213417A1 (ja)

Citations (8)

* Cited by examiner, † Cited by third party
Publication number Priority date Publication date Assignee Title
JP2004220571A (ja) * 2002-12-26 2004-08-05 National Institute Of Advanced Industrial & Technology タンパク質立体構造予測システム
JP2007213290A (ja) * 2006-02-09 2007-08-23 Pharma Design Inc Ｇｐｃｒに対するペプチド性リガンド候補の予測方法
WO2009064015A1 (ja) * 2007-11-12 2009-05-22 In-Silico Sciences, Inc. インシリコスクリーニング装置、および、インシリコスクリーニング方法
US20130046482A1 (en) * 2009-10-19 2013-02-21 Jørgen Ellegaard Andersen System and method for associating a moduli space with a molecule
WO2014034577A1 (ja) * 2012-08-27 2014-03-06 株式会社京都コンステラ・テクノロジーズ 化合物設計装置、化合物設計方法、及びコンピュータプログラム
JP2017520868A (ja) * 2014-05-05 2017-07-27 アトムワイズ，インコーポレイテッド 結合親和性予測システム及び方法
JP2019028879A (ja) * 2017-08-02 2019-02-21 学校法人立命館 結合性予測方法、装置、プログラム、記録媒体、および機械学習アルゴリズムの製造方法
JP2019508821A (ja) * 2015-12-31 2019-03-28 サイクリカ インクＣｙｃｌｉｃａ Ｉｎｃ． タンパク質−リガンド相互作用を同定するためのプロテオームドッキング方法

Family Cites Families (3)

* Cited by examiner, † Cited by third party
Publication number Priority date Publication date Assignee Title
JPS5946045B2 (ja) 1976-08-10 1984-11-10 ソニー株式会社 磁気再生装置
US9373059B1 (en) * 2014-05-05 2016-06-21 Atomwise Inc. Systems and methods for applying a convolutional network to spatial data
CN111279419B (zh) * 2017-10-17 2023-10-10 富士胶片株式会社 特征量计算方法、筛选方法、以及化合物创建方法

Patent Citations (8)

* Cited by examiner, † Cited by third party
Publication number Priority date Publication date Assignee Title
JP2004220571A (ja) * 2002-12-26 2004-08-05 National Institute Of Advanced Industrial & Technology タンパク質立体構造予測システム
JP2007213290A (ja) * 2006-02-09 2007-08-23 Pharma Design Inc Ｇｐｃｒに対するペプチド性リガンド候補の予測方法
WO2009064015A1 (ja) * 2007-11-12 2009-05-22 In-Silico Sciences, Inc. インシリコスクリーニング装置、および、インシリコスクリーニング方法
US20130046482A1 (en) * 2009-10-19 2013-02-21 Jørgen Ellegaard Andersen System and method for associating a moduli space with a molecule
WO2014034577A1 (ja) * 2012-08-27 2014-03-06 株式会社京都コンステラ・テクノロジーズ 化合物設計装置、化合物設計方法、及びコンピュータプログラム
JP2017520868A (ja) * 2014-05-05 2017-07-27 アトムワイズ，インコーポレイテッド 結合親和性予測システム及び方法
JP2019508821A (ja) * 2015-12-31 2019-03-28 サイクリカ インクＣｙｃｌｉｃａ Ｉｎｃ． タンパク質−リガンド相互作用を同定するためのプロテオームドッキング方法
JP2019028879A (ja) * 2017-08-02 2019-02-21 学校法人立命館 結合性予測方法、装置、プログラム、記録媒体、および機械学習アルゴリズムの製造方法

Also Published As

Publication number Publication date
CA3136930A1 (en) 2020-10-22
CN113711035A (zh) 2021-11-26
EP3957989A4 (en) 2022-10-12
EP3957989A1 (en) 2022-02-23
SG11202110812YA (en) 2021-10-28
JP7297057B2 (ja) 2023-06-23
WO2020213417A1 (ja) 2020-10-22
US20220028499A1 (en) 2022-01-27

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