JP7563485B2 - 情報処理プログラム、情報処理方法および情報処理装置 - Google Patents

情報処理プログラム、情報処理方法および情報処理装置 Download PDF

Info

Publication number
JP7563485B2
JP7563485B2 JP2022569687A JP2022569687A JP7563485B2 JP 7563485 B2 JP7563485 B2 JP 7563485B2 JP 2022569687 A JP2022569687 A JP 2022569687A JP 2022569687 A JP2022569687 A JP 2022569687A JP 7563485 B2 JP7563485 B2 JP 7563485B2
Authority
JP
Japan
Prior art keywords
vector
sub
compound
target compound
reagent
Prior art date
Legal status (The legal status 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 status listed.)
Active
Application number
JP2022569687A
Other languages
English (en)
Japanese (ja)
Other versions
JPWO2022130648A1 (https=
JPWO2022130648A5 (https=
Inventor
正弘 片岡
稔 萩原
光人 和田
量 松村
Current Assignee (The listed assignees may be inaccurate. Google has not performed a legal analysis and makes no representation or warranty as to the accuracy of the list.)
Fujitsu Ltd
Original Assignee
Fujitsu Ltd
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 Fujitsu Ltd filed Critical Fujitsu Ltd
Publication of JPWO2022130648A1 publication Critical patent/JPWO2022130648A1/ja
Publication of JPWO2022130648A5 publication Critical patent/JPWO2022130648A5/ja
Application granted granted Critical
Publication of JP7563485B2 publication Critical patent/JP7563485B2/ja
Active legal-status Critical Current
Anticipated expiration legal-status Critical

Links

Images

Classifications

    • GPHYSICS
    • G06COMPUTING OR CALCULATING; COUNTING
    • G06NCOMPUTING ARRANGEMENTS BASED ON SPECIFIC COMPUTATIONAL MODELS
    • G06N3/00Computing arrangements based on biological models
    • G06N3/02Neural networks
    • G06N3/08Learning methods
    • G06N3/084Backpropagation, e.g. using gradient descent
    • GPHYSICS
    • G06COMPUTING OR CALCULATING; COUNTING
    • G06NCOMPUTING ARRANGEMENTS BASED ON SPECIFIC COMPUTATIONAL MODELS
    • G06N20/00Machine learning
    • GPHYSICS
    • G16INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
    • G16CCOMPUTATIONAL CHEMISTRY; CHEMOINFORMATICS; COMPUTATIONAL MATERIALS SCIENCE
    • G16C20/00Chemoinformatics, i.e. ICT specially adapted for the handling of physicochemical or structural data of chemical particles, elements, compounds or mixtures
    • G16C20/10Analysis or design of chemical reactions, syntheses or processes
    • GPHYSICS
    • G16INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
    • G16CCOMPUTATIONAL CHEMISTRY; CHEMOINFORMATICS; COMPUTATIONAL MATERIALS SCIENCE
    • G16C20/00Chemoinformatics, i.e. ICT specially adapted for the handling of physicochemical or structural data of chemical particles, elements, compounds or mixtures
    • G16C20/70Machine learning, data mining or chemometrics
    • YGENERAL 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
    • Y02TECHNOLOGIES OR APPLICATIONS FOR MITIGATION OR ADAPTATION AGAINST CLIMATE CHANGE
    • Y02PCLIMATE CHANGE MITIGATION TECHNOLOGIES IN THE PRODUCTION OR PROCESSING OF GOODS
    • Y02P90/00Enabling technologies with a potential contribution to greenhouse gas [GHG] emissions mitigation
    • Y02P90/30Computing systems specially adapted for manufacturing

Landscapes

  • Engineering & Computer Science (AREA)
  • Theoretical Computer Science (AREA)
  • Software Systems (AREA)
  • Physics & Mathematics (AREA)
  • Computing Systems (AREA)
  • Evolutionary Computation (AREA)
  • Data Mining & Analysis (AREA)
  • Mathematical Physics (AREA)
  • Artificial Intelligence (AREA)
  • General Engineering & Computer Science (AREA)
  • General Physics & Mathematics (AREA)
  • Chemical & Material Sciences (AREA)
  • Life Sciences & Earth Sciences (AREA)
  • Computer Vision & Pattern Recognition (AREA)
  • Medical Informatics (AREA)
  • Computational Linguistics (AREA)
  • Molecular Biology (AREA)
  • General Health & Medical Sciences (AREA)
  • Biophysics (AREA)
  • Analytical Chemistry (AREA)
  • Chemical Kinetics & Catalysis (AREA)
  • Crystallography & Structural Chemistry (AREA)
  • Bioinformatics & Cheminformatics (AREA)
  • Bioinformatics & Computational Biology (AREA)
  • Biomedical Technology (AREA)
  • Health & Medical Sciences (AREA)
  • Information Retrieval, Db Structures And Fs Structures Therefor (AREA)
  • Communication Control (AREA)
JP2022569687A 2020-12-18 2020-12-18 情報処理プログラム、情報処理方法および情報処理装置 Active JP7563485B2 (ja)

Applications Claiming Priority (1)

Application Number Priority Date Filing Date Title
PCT/JP2020/047562 WO2022130648A1 (ja) 2020-12-18 2020-12-18 情報処理プログラム、情報処理方法および情報処理装置

Publications (3)

Publication Number Publication Date
JPWO2022130648A1 JPWO2022130648A1 (https=) 2022-06-23
JPWO2022130648A5 JPWO2022130648A5 (https=) 2023-07-05
JP7563485B2 true JP7563485B2 (ja) 2024-10-08

Family

ID=82059317

Family Applications (1)

Application Number Title Priority Date Filing Date
JP2022569687A Active JP7563485B2 (ja) 2020-12-18 2020-12-18 情報処理プログラム、情報処理方法および情報処理装置

Country Status (6)

Country Link
US (1) US20230252351A1 (https=)
EP (1) EP4266316A4 (https=)
JP (1) JP7563485B2 (https=)
CN (1) CN116648753A (https=)
AU (1) AU2020481898A1 (https=)
WO (1) WO2022130648A1 (https=)

Citations (6)

* Cited by examiner, † Cited by third party
Publication number Priority date Publication date Assignee Title
JP2001507675A (ja) 1996-11-04 2001-06-12 3―ディメンショナル ファーマシューティカルズ インコーポレイテッド 所望の特性を有する化合物を識別するシステム、方法、コンピュータ・プログラム製品
CN109872780A (zh) 2019-03-14 2019-06-11 北京深度制耀科技有限公司 一种化学合成路线的确定方法及装置
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
US20190340160A1 (en) 2017-03-01 2019-11-07 International Business Machines Corporation Iterative widening search for designing chemical compounds
JP2020015442A (ja) 2018-07-26 2020-01-30 株式会社デンソー 車両のシャッタ装置
US20200152295A1 (en) 2018-11-13 2020-05-14 Recursion Pharmaceuticals, Inc. Systems and methods for high throughput compound library creation

Family Cites Families (5)

* Cited by examiner, † Cited by third party
Publication number Priority date Publication date Assignee Title
JP6114728B2 (ja) * 2014-09-29 2017-04-12 富士フイルム株式会社 投映像表示用部材および投映像表示システム
US10679733B2 (en) * 2016-10-06 2020-06-09 International Business Machines Corporation Efficient retrosynthesis analysis
WO2020023650A1 (en) * 2018-07-25 2020-01-30 Wuxi Nextcode Genomics Usa, Inc. Retrosynthesis prediction using deep highway networks and multiscale reaction classification
US11735292B2 (en) * 2018-08-07 2023-08-22 International Business Machines Corporation Intelligent personalized chemical synthesis planning
JP7246979B2 (ja) 2019-03-18 2023-03-28 株式会社日立製作所 生物反応情報処理システムおよび生物反応情報処理方法

Patent Citations (6)

* Cited by examiner, † Cited by third party
Publication number Priority date Publication date Assignee Title
JP2001507675A (ja) 1996-11-04 2001-06-12 3―ディメンショナル ファーマシューティカルズ インコーポレイテッド 所望の特性を有する化合物を識別するシステム、方法、コンピュータ・プログラム製品
US20190340160A1 (en) 2017-03-01 2019-11-07 International Business Machines Corporation Iterative widening search for designing chemical compounds
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
JP2020015442A (ja) 2018-07-26 2020-01-30 株式会社デンソー 車両のシャッタ装置
US20200152295A1 (en) 2018-11-13 2020-05-14 Recursion Pharmaceuticals, Inc. Systems and methods for high throughput compound library creation
CN109872780A (zh) 2019-03-14 2019-06-11 北京深度制耀科技有限公司 一种化学合成路线的确定方法及装置

Also Published As

Publication number Publication date
WO2022130648A1 (ja) 2022-06-23
EP4266316A1 (en) 2023-10-25
CN116648753A (zh) 2023-08-25
JPWO2022130648A1 (https=) 2022-06-23
AU2020481898A1 (en) 2023-06-15
US20230252351A1 (en) 2023-08-10
EP4266316A4 (en) 2024-02-07

Similar Documents

Publication Publication Date Title
Khanam et al. What is YOLOv5: A deep look into the internal features of the popular object detector
Mo et al. Audio-visual grouping network for sound localization from mixtures
US12423575B2 (en) Method and apparatus for training retrosynthesis prediction model
CN114360638B (zh) 一种基于深度学习的化合物-蛋白质相互作用预测方法
CN115458039B (zh) 基于机器学习的单序列蛋白结构预测的方法和系统
US20230335231A1 (en) Prediction of chemical compounds with desired properties
CN120014642A (zh) 使用生成式语言模型对图像的语义标记
US12444482B2 (en) Multi-channel protein voxelization to predict variant pathogenicity using deep convolutional neural networks
Feng et al. Topology prediction improvement of α-helical transmembrane proteins through helix-tail modeling and multiscale deep learning fusion
US20090024575A1 (en) Methods for similarity searching of chemical reactions
CN116825202B (zh) 一种基于深度学习的生物合成途径预测方法及系统
KR20220112692A (ko) 원자 구조를 이용한 분자 특성 예측 방법 및 이를 위한 장치
CN116363212A (zh) 一种基于语义匹配知识蒸馏的3d视觉定位方法和系统
Amilpur et al. EDeepSSP: Explainable deep neural networks for exact splice sites prediction
JP7563485B2 (ja) 情報処理プログラム、情報処理方法および情報処理装置
JP2024514894A (ja) 深層学習のための効率的なボクセル化
Han et al. Heart sound classification using the SNMFNet classifier
Yang et al. Remote protein homology detection using recurrence quantification analysis and amino acid physicochemical properties
Shi et al. YieldFCP: enhancing reaction yield prediction via fine-grained cross-modal pre-training
US20210225462A1 (en) Method Of Synthesizing Chemical Compounds
Ghosh et al. A comprehensive review of transformer-based language models for protein sequence analysis and design
WO2024111542A1 (en) System, method, and computer program product for chromatographic enantioseparation of chiral molecules
US20230047347A1 (en) Deep neural network-based variant pathogenicity prediction
Srinivas et al. Crossing New Frontiers: Knowledge-Augmented Large Language Model Prompting for Zero-Shot Text-Based De Novo Molecule Design
Chadi et al. Curiosity as a Self-Supervised Method to Improve Exploration in De novo Drug Design

Legal Events

Date Code Title Description
A521 Request for written amendment filed

Free format text: JAPANESE INTERMEDIATE CODE: A523

Effective date: 20230418

A621 Written request for application examination

Free format text: JAPANESE INTERMEDIATE CODE: A621

Effective date: 20230418

A131 Notification of reasons for refusal

Free format text: JAPANESE INTERMEDIATE CODE: A131

Effective date: 20240206

A521 Request for written amendment filed

Free format text: JAPANESE INTERMEDIATE CODE: A523

Effective date: 20240328

A131 Notification of reasons for refusal

Free format text: JAPANESE INTERMEDIATE CODE: A131

Effective date: 20240702

A521 Request for written amendment filed

Free format text: JAPANESE INTERMEDIATE CODE: A523

Effective date: 20240717

TRDD Decision of grant or rejection written
A01 Written decision to grant a patent or to grant a registration (utility model)

Free format text: JAPANESE INTERMEDIATE CODE: A01

Effective date: 20240827

A61 First payment of annual fees (during grant procedure)

Free format text: JAPANESE INTERMEDIATE CODE: A61

Effective date: 20240909

R150 Certificate of patent or registration of utility model

Ref document number: 7563485

Country of ref document: JP

Free format text: JAPANESE INTERMEDIATE CODE: R150