CN116745759A - 信息处理装置、信息处理方法及信息处理程序 - Google Patents

信息处理装置、信息处理方法及信息处理程序 Download PDF

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Publication number
CN116745759A
CN116745759A CN202180089276.XA CN202180089276A CN116745759A CN 116745759 A CN116745759 A CN 116745759A CN 202180089276 A CN202180089276 A CN 202180089276A CN 116745759 A CN116745759 A CN 116745759A
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China
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new
input
information processing
chemical substance
known chemical
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Chinese (zh)
Inventor
鑓水大和
疋田泰士
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Fujifilm Corp
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Fujifilm Corp
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Publication of CN116745759A publication Critical patent/CN116745759A/zh
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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
    • G16C20/50—Molecular design, e.g. of drugs
    • 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
    • G16C20/20—Identification of molecular entities, parts thereof or of chemical compositions
    • 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
    • G16C20/80—Data visualisation
    • 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
    • G16C20/90—Programming languages; Computing architectures; Database systems; Data warehousing
    • 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

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  • Engineering & Computer Science (AREA)
  • Bioinformatics & Cheminformatics (AREA)
  • Chemical & Material Sciences (AREA)
  • Computing Systems (AREA)
  • Theoretical Computer Science (AREA)
  • Life Sciences & Earth Sciences (AREA)
  • Crystallography & Structural Chemistry (AREA)
  • Bioinformatics & Computational Biology (AREA)
  • Physics & Mathematics (AREA)
  • Spectroscopy & Molecular Physics (AREA)
  • Health & Medical Sciences (AREA)
  • Pharmacology & Pharmacy (AREA)
  • Medicinal Chemistry (AREA)
  • General Health & Medical Sciences (AREA)
  • Data Mining & Analysis (AREA)
  • Databases & Information Systems (AREA)
  • Software Systems (AREA)
  • Information Retrieval, Db Structures And Fs Structures Therefor (AREA)
  • Organic Low-Molecular-Weight Compounds And Preparation Thereof (AREA)
CN202180089276.XA 2021-01-07 2021-12-07 信息处理装置、信息处理方法及信息处理程序 Pending CN116745759A (zh)

Applications Claiming Priority (3)

Application Number Priority Date Filing Date Title
JP2021001611 2021-01-07
JP2021-001611 2021-01-07
PCT/JP2021/044993 WO2022149395A1 (ja) 2021-01-07 2021-12-07 情報処理装置、情報処理方法、及び情報処理プログラム

Publications (1)

Publication Number Publication Date
CN116745759A true CN116745759A (zh) 2023-09-12

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CN202180089276.XA Pending CN116745759A (zh) 2021-01-07 2021-12-07 信息处理装置、信息处理方法及信息处理程序

Country Status (6)

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US (1) US20230335230A1 (https=)
EP (1) EP4276840A4 (https=)
JP (1) JPWO2022149395A1 (https=)
CN (1) CN116745759A (https=)
CA (1) CA3203480A1 (https=)
WO (1) WO2022149395A1 (https=)

Families Citing this family (3)

* Cited by examiner, † Cited by third party
Publication number Priority date Publication date Assignee Title
JP7388578B1 (ja) 2023-01-16 2023-11-29 住友ベークライト株式会社 化学構造提案方法、プログラム、および化学構造提案装置
KR20240147234A (ko) * 2023-03-31 2024-10-08 주식회사 엘지화학 Lc-ms/ms의 조각 이온으로부터 모분자의 분자구조를 획득하는 방법 및 시스템
JPWO2025009246A1 (https=) * 2023-07-04 2025-01-09

Citations (9)

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JP2006323833A (ja) * 2005-04-19 2006-11-30 Zoegene Corp 生理活性化合物の設計方法及び設計装置、並びに生理活性化合物の設計プログラム
JP2007277188A (ja) * 2006-04-10 2007-10-25 Hitachi Ltd 化合物検索支援システム
JP2013101510A (ja) * 2011-11-08 2013-05-23 Fujitsu Ltd 情報提供装置、情報提供プログラムおよび情報提供方法
CN106650181A (zh) * 2015-07-31 2017-05-10 中国石油化工股份有限公司 一种计算烃类化合物密度的方法
US20190114390A1 (en) * 2017-10-13 2019-04-18 BioAge Labs, Inc. Drug repurposing based on deep embeddings of gene expression profiles
US20190286791A1 (en) * 2018-03-15 2019-09-19 International Business Machines Corporation Creation of new chemical compounds having desired properties using accumulated chemical data to construct a new chemical structure for synthesis
CN110741223A (zh) * 2017-06-16 2020-01-31 本田技研工业株式会社 信息处理装置、信息处理方法以及程序
WO2020054841A1 (ja) * 2018-09-14 2020-03-19 富士フイルム株式会社 化合物探索方法、化合物探索プログラム、記録媒体、及び化合物探索装置
WO2020166486A1 (ja) * 2019-02-12 2020-08-20 Jsr株式会社 データ処理方法、データ処理装置及びデータ処理システム

Family Cites Families (2)

* Cited by examiner, † Cited by third party
Publication number Priority date Publication date Assignee Title
JP2001058962A (ja) 1999-08-20 2001-03-06 Mitsubishi Chemicals Corp 分子構造開発支援システム及び分子構造開発支援方法、並びに、分子構造抽出装置，分子構造抽出方法及び分子構造抽出プログラムを格納したコンピュータ読取可能な記録媒体
JP2021001611A (ja) 2019-06-19 2021-01-07 有限会社アールストーン 配管支持具

Patent Citations (9)

* Cited by examiner, † Cited by third party
Publication number Priority date Publication date Assignee Title
JP2006323833A (ja) * 2005-04-19 2006-11-30 Zoegene Corp 生理活性化合物の設計方法及び設計装置、並びに生理活性化合物の設計プログラム
JP2007277188A (ja) * 2006-04-10 2007-10-25 Hitachi Ltd 化合物検索支援システム
JP2013101510A (ja) * 2011-11-08 2013-05-23 Fujitsu Ltd 情報提供装置、情報提供プログラムおよび情報提供方法
CN106650181A (zh) * 2015-07-31 2017-05-10 中国石油化工股份有限公司 一种计算烃类化合物密度的方法
CN110741223A (zh) * 2017-06-16 2020-01-31 本田技研工业株式会社 信息处理装置、信息处理方法以及程序
US20190114390A1 (en) * 2017-10-13 2019-04-18 BioAge Labs, Inc. Drug repurposing based on deep embeddings of gene expression profiles
US20190286791A1 (en) * 2018-03-15 2019-09-19 International Business Machines Corporation Creation of new chemical compounds having desired properties using accumulated chemical data to construct a new chemical structure for synthesis
WO2020054841A1 (ja) * 2018-09-14 2020-03-19 富士フイルム株式会社 化合物探索方法、化合物探索プログラム、記録媒体、及び化合物探索装置
WO2020166486A1 (ja) * 2019-02-12 2020-08-20 Jsr株式会社 データ処理方法、データ処理装置及びデータ処理システム

Non-Patent Citations (1)

* Cited by examiner, † Cited by third party
Title
SHENG, CQ 等: "Fragment Informatics and Computational Fragment-Based Drug Design: An Overview and Update", 《MEDICINAL RESEARCH REVIEWS》, vol. 33, no. 3, 19 May 2013 (2013-05-19), pages 554 - 598 *

Also Published As

Publication number Publication date
EP4276840A4 (en) 2024-12-04
WO2022149395A1 (ja) 2022-07-14
US20230335230A1 (en) 2023-10-19
EP4276840A1 (en) 2023-11-15
CA3203480A1 (en) 2022-07-14
JPWO2022149395A1 (https=) 2022-07-14

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