SG11202110812YA - Feature quantity calculating method, feature quantity calculating program, feature quantity calculating device, screening method, screening program, and compound creating method - Google Patents

Feature quantity calculating method, feature quantity calculating program, feature quantity calculating device, screening method, screening program, and compound creating method

Info

Publication number
SG11202110812YA
SG11202110812YA SG11202110812YA SG11202110812YA SG11202110812YA SG 11202110812Y A SG11202110812Y A SG 11202110812YA SG 11202110812Y A SG11202110812Y A SG 11202110812YA SG 11202110812Y A SG11202110812Y A SG 11202110812YA SG 11202110812Y A SG11202110812Y A SG 11202110812YA
Authority
SG
Singapore
Prior art keywords
feature quantity
quantity calculating
program
screening
compound creating
Prior art date
Application number
SG11202110812YA
Inventor
Kyosuke Tsumura
Jun Nakabayashi
Shino Ohira
Original Assignee
Fujifilm Corp
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 Fujifilm Corp filed Critical Fujifilm Corp
Publication of SG11202110812YA publication Critical patent/SG11202110812YA/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
    • G16C20/30—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)
  • Data Mining & Analysis (AREA)
  • General Health & Medical Sciences (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)
  • General Engineering & Computer Science (AREA)
  • Spectroscopy & Molecular Physics (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)
  • Molecular Biology (AREA)
  • Computational Linguistics (AREA)
  • Biotechnology (AREA)
  • Databases & Information Systems (AREA)
  • Computer Graphics (AREA)
  • Geometry (AREA)
  • Toxicology (AREA)
  • Bioethics (AREA)
  • Pathology (AREA)
  • Multimedia (AREA)
  • Information Retrieval, Db Structures And Fs Structures Therefor (AREA)
SG11202110812YA 2019-04-16 2020-04-02 Feature quantity calculating method, feature quantity calculating program, feature quantity calculating device, screening method, screening program, and compound creating method SG11202110812YA (en)

Applications Claiming Priority (2)

Application Number Priority Date Filing Date Title
JP2019078090 2019-04-16
PCT/JP2020/015198 WO2020213417A1 (en) 2019-04-16 2020-04-02 Feature value calculation method, feature value calculation program, feature value calculation device, screening method, screening program, and compound creation method

Publications (1)

Publication Number Publication Date
SG11202110812YA true SG11202110812YA (en) 2021-10-28

Family

ID=72836826

Family Applications (1)

Application Number Title Priority Date Filing Date
SG11202110812YA SG11202110812YA (en) 2019-04-16 2020-04-02 Feature quantity calculating method, feature quantity calculating program, feature quantity calculating device, screening method, screening program, and compound creating method

Country Status (7)

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

Family Cites Families (11)

* Cited by examiner, † Cited by third party
Publication number Priority date Publication date Assignee Title
JPS5946045B2 (en) 1976-08-10 1984-11-10 ソニー株式会社 magnetic playback device
JP4231922B2 (en) * 2002-12-26 2009-03-04 独立行政法人産業技術総合研究所 Protein structure prediction system
JP2007213290A (en) * 2006-02-09 2007-08-23 Pharma Design Inc Method for predicting peptide ligand candidate for gpcr
EP2216429A4 (en) * 2007-11-12 2011-06-15 In Silico Sciences Inc In silico screening system and in silico screening method
US20130046482A1 (en) * 2009-10-19 2013-02-21 Jørgen Ellegaard Andersen System and method for associating a moduli space with a molecule
US20150310162A1 (en) * 2012-08-27 2015-10-29 Kyoto Constella Technologies Co., Ltd. Compound Design Device, Compound Design Method, And Computer Program
US9373059B1 (en) 2014-05-05 2016-06-21 Atomwise Inc. Systems and methods for applying a convolutional network to spatial data
JP6671348B2 (en) * 2014-05-05 2020-03-25 アトムワイズ，インコーポレイテッド Binding affinity prediction system and method
JP2019508821A (en) * 2015-12-31 2019-03-28 サイクリカ インクＣｙｃｌｉｃａ Ｉｎｃ． Proteomics docking method for identifying protein-ligand interactions
JP7048065B2 (en) * 2017-08-02 2022-04-05 学校法人立命館 How to learn connectivity prediction methods, devices, programs, recording media, and machine learning algorithms
JP6826672B2 (en) * 2017-10-17 2021-02-10 富士フイルム株式会社 Feature calculation method, screening method, and compound creation method

Also Published As

Publication number Publication date
US20220028499A1 (en) 2022-01-27
WO2020213417A1 (en) 2020-10-22
CN113711035A (en) 2021-11-26
JPWO2020213417A1 (en) 2020-10-22
JP7297057B2 (en) 2023-06-23
EP3957989A1 (en) 2022-02-23
CA3136930A1 (en) 2020-10-22
EP3957989A4 (en) 2022-10-12

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