JP7201981B2 - 予測装置、予測方法および予測プログラム - Google Patents

予測装置、予測方法および予測プログラム Download PDF

Info

Publication number
JP7201981B2
JP7201981B2 JP2018122565A JP2018122565A JP7201981B2 JP 7201981 B2 JP7201981 B2 JP 7201981B2 JP 2018122565 A JP2018122565 A JP 2018122565A JP 2018122565 A JP2018122565 A JP 2018122565A JP 7201981 B2 JP7201981 B2 JP 7201981B2
Authority
JP
Japan
Prior art keywords
prediction
target compound
activity
learning model
learning
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
JP2018122565A
Other languages
English (en)
Japanese (ja)
Other versions
JP2019010095A5 (https=
JP2019010095A (ja
Inventor
芳広 植沢
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.)
Meiji Pharmaceutical University
Original Assignee
Meiji Pharmaceutical University
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 Meiji Pharmaceutical University filed Critical Meiji Pharmaceutical University
Priority to PCT/JP2018/024835 priority Critical patent/WO2019004437A1/ja
Priority to CN201880044194.1A priority patent/CN110809800B/zh
Priority to EP18824219.2A priority patent/EP3627404B1/en
Publication of JP2019010095A publication Critical patent/JP2019010095A/ja
Priority to US16/698,129 priority patent/US12394504B2/en
Publication of JP2019010095A5 publication Critical patent/JP2019010095A5/ja
Application granted granted Critical
Publication of JP7201981B2 publication Critical patent/JP7201981B2/ja
Active legal-status Critical Current
Anticipated expiration legal-status Critical

Links

Images

Classifications

    • 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
    • G16C20/30Prediction of properties of chemical compounds, compositions or mixtures
    • GPHYSICS
    • G06COMPUTING OR CALCULATING; COUNTING
    • G06NCOMPUTING ARRANGEMENTS BASED ON SPECIFIC COMPUTATIONAL MODELS
    • G06N3/00Computing arrangements based on biological models
    • G06N3/02Neural networks
    • G06N3/04Architecture, e.g. interconnection topology
    • G06N3/045Combinations of networks
    • GPHYSICS
    • G06COMPUTING OR CALCULATING; COUNTING
    • G06NCOMPUTING ARRANGEMENTS BASED ON SPECIFIC COMPUTATIONAL MODELS
    • G06N3/00Computing arrangements based on biological models
    • G06N3/02Neural networks
    • G06N3/04Architecture, e.g. interconnection topology
    • G06N3/0464Convolutional networks [CNN, ConvNet]
    • 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
    • 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
    • G06N3/09Supervised 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
    • G16C20/80Data visualisation
    • 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

Landscapes

  • Engineering & Computer Science (AREA)
  • Theoretical Computer Science (AREA)
  • Computing Systems (AREA)
  • Life Sciences & Earth Sciences (AREA)
  • Physics & Mathematics (AREA)
  • Data Mining & Analysis (AREA)
  • Software Systems (AREA)
  • Artificial Intelligence (AREA)
  • Evolutionary Computation (AREA)
  • General Health & Medical Sciences (AREA)
  • Health & Medical Sciences (AREA)
  • Chemical & Material Sciences (AREA)
  • Bioinformatics & Cheminformatics (AREA)
  • Bioinformatics & Computational Biology (AREA)
  • Crystallography & Structural Chemistry (AREA)
  • General Engineering & Computer Science (AREA)
  • General Physics & Mathematics (AREA)
  • Mathematical Physics (AREA)
  • Computational Linguistics (AREA)
  • Biophysics (AREA)
  • Molecular Biology (AREA)
  • Biomedical Technology (AREA)
  • Medical Informatics (AREA)
  • Computer Vision & Pattern Recognition (AREA)
  • Databases & Information Systems (AREA)
  • Image Analysis (AREA)
  • Apparatus Associated With Microorganisms And Enzymes (AREA)
JP2018122565A 2017-06-30 2018-06-28 予測装置、予測方法および予測プログラム Active JP7201981B2 (ja)

Priority Applications (4)

Application Number Priority Date Filing Date Title
PCT/JP2018/024835 WO2019004437A1 (ja) 2017-06-30 2018-06-29 予測装置、予測方法、予測プログラム、学習モデル入力データ生成装置および学習モデル入力データ生成プログラム
CN201880044194.1A CN110809800B (zh) 2017-06-30 2018-06-29 预测装置、预测方法、预测程序、学习模型输入数据生成装置和学习模型输入数据生成程序
EP18824219.2A EP3627404B1 (en) 2017-06-30 2018-06-29 Chemical compound activity predicting device, predicting method and program
US16/698,129 US12394504B2 (en) 2017-06-30 2019-11-27 Predicting device, predicting method, predicting program, learning model input data generating device, and learning model input data generating program

Applications Claiming Priority (2)

Application Number Priority Date Filing Date Title
JP2017129823 2017-06-30
JP2017129823 2017-06-30

Publications (3)

Publication Number Publication Date
JP2019010095A JP2019010095A (ja) 2019-01-24
JP2019010095A5 JP2019010095A5 (https=) 2021-07-29
JP7201981B2 true JP7201981B2 (ja) 2023-01-11

Family

ID=65226286

Family Applications (1)

Application Number Title Priority Date Filing Date
JP2018122565A Active JP7201981B2 (ja) 2017-06-30 2018-06-28 予測装置、予測方法および予測プログラム

Country Status (4)

Country Link
US (1) US12394504B2 (https=)
EP (1) EP3627404B1 (https=)
JP (1) JP7201981B2 (https=)
CN (1) CN110809800B (https=)

Families Citing this family (12)

* Cited by examiner, † Cited by third party
Publication number Priority date Publication date Assignee Title
JP7218274B2 (ja) * 2019-11-05 2023-02-06 株式会社 ディー・エヌ・エー 化合物の性質を予測するための化合物性質予測装置、化合物性質予測プログラム及び化合物性質予測方法
US20220350620A1 (en) * 2021-04-30 2022-11-03 Zebra Technologies Corporation Industrial ethernet configuration tool with preview capabilities
US12159395B2 (en) * 2021-11-17 2024-12-03 Ford Global Technologies, Llc System and method for identifying and analyzing desired properties of a material
CA3245002A1 (en) * 2022-02-28 2023-08-31 Good Chemistry Inc. METHODS AND SYSTEMS FOR STUDYING MOLECULES AND THEIR PROPERTIES
JP7392209B1 (ja) * 2022-03-10 2023-12-05 日本碍子株式会社 材料創出を支援するシステム及び方法、プログラム
CN115274002B (zh) * 2022-06-13 2023-05-23 中国科学院广州地球化学研究所 一种基于机器学习的化合物持久性筛查方法
CN115219197A (zh) * 2022-07-09 2022-10-21 西安邮电大学 一种轴承故障智能诊断方法、系统、介质、设备及终端
US12587274B2 (en) 2023-03-28 2026-03-24 Quantum Generative Materials Llc Satellite optimization management system based on natural language input and artificial intelligence
JPWO2025028333A1 (https=) * 2023-07-28 2025-02-06
US12368503B2 (en) 2023-12-27 2025-07-22 Quantum Generative Materials Llc Intent-based satellite transmit management based on preexisting historical location and machine learning
US12603701B2 (en) 2023-12-27 2026-04-14 Quantum Generative Materials Llc Distributed satellite constellation management and control system
WO2025258525A1 (ja) * 2024-06-12 2025-12-18 富士フイルム株式会社 情報処理装置、情報処理装置の作動方法、および情報処理装置の作動プログラム

Citations (1)

* Cited by examiner, † Cited by third party
Publication number Priority date Publication date Assignee Title
JP2005250721A (ja) 2004-03-03 2005-09-15 Hitachi High-Technologies Corp 蛋白質または高分子複合体の検索・照合方法及び装置

Family Cites Families (14)

* Cited by examiner, † Cited by third party
Publication number Priority date Publication date Assignee Title
AU7311994A (en) * 1993-05-21 1994-12-20 Arris Pharmaceutical Corporation A machine-learning approach to modeling biological activity for molecular design and to modeling other characteristics
CA2269669A1 (en) * 1996-11-04 1998-05-14 3-Dimensional Pharmaceuticals, Inc. System, method and computer program product for identifying chemical compounds having desired properties
AU2002308118A1 (en) * 2001-04-06 2002-10-21 Axxima Pharmaceuticals Ag Method for generating a quantitative structure property activity relationship
US20040009536A1 (en) 2001-07-30 2004-01-15 George Grass System and method for predicting adme/tox characteristics of a compound
JP2007511470A (ja) 2003-10-14 2007-05-10 バーセオン リード分子交差反応の予測・最適化システム
WO2006004986A1 (en) 2004-06-29 2006-01-12 Pharmix Corporation Estimating the accuracy of molecular property models and predictions
WO2007103531A2 (en) * 2006-03-09 2007-09-13 Cytokinetics, Inc. Cellular predictive models for toxicities
US8498823B2 (en) * 2008-09-26 2013-07-30 The Regents Of The University Of Michigan High-throughput ensemble-based docking and elucidation of 3-dimensional structural conformations of flexible biomolecular targets
WO2010138826A1 (en) * 2009-05-29 2010-12-02 University Of Utah Research Foundation Methods and compositions related to cellular assays
CN102930113B (zh) * 2012-11-14 2015-06-17 华南农业大学 用于预测化合物活性的两级拟合qsar模型的构建方法
US20140278130A1 (en) * 2013-03-14 2014-09-18 William Michael Bowles Method of predicting toxicity for chemical compounds
BR112016006284B1 (pt) * 2013-09-27 2022-07-26 Codexis, Inc Método implementado por computador, produto de programa de computador, e, sistema de computador
KR20160127487A (ko) * 2015-04-27 2016-11-04 주식회사 이큐스앤자루 선형 및 비선형 학습기법을 이용한 정량적 구조-활성 상관관계 기반 끓는점 예측을 위한 물성예측모델
CN106874688B (zh) * 2017-03-01 2019-03-12 中国药科大学 基于卷积神经网络的智能化先导化合物发现方法

Patent Citations (1)

* Cited by examiner, † Cited by third party
Publication number Priority date Publication date Assignee Title
JP2005250721A (ja) 2004-03-03 2005-09-15 Hitachi High-Technologies Corp 蛋白質または高分子複合体の検索・照合方法及び装置

Non-Patent Citations (3)

* Cited by examiner, † Cited by third party
Title
MA, Junshui,Deep Neural Nets as a Method for Quantitative Structure-Activity Relationships,JOURNAL OF CHEMICAL INFORMATION AND MODELING,米国,American Chemical Society,2015年01月30日,Volume 55,p.263-274
NETZEVA, Tatiana I,Current Status of Methods for Defining the Applicability Domain of (Quantitative)Structure-Activity,The Report and Recommendations of ECVAM Workshop 52,イタリア,2005年,p.1-19
TONG, Weida,Evaluation of Quantitative Structure-Activity Relationship Methods for Large-Scale Prediction of Che,JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES,米国,American Chemical Society,1998年05月20日,Volume 38,p.669-677

Also Published As

Publication number Publication date
EP3627404B1 (en) 2021-08-18
EP3627404A4 (en) 2020-07-22
CN110809800B (zh) 2024-01-02
CN110809800A (zh) 2020-02-18
EP3627404A1 (en) 2020-03-25
JP2019010095A (ja) 2019-01-24
US12394504B2 (en) 2025-08-19
US20200098450A1 (en) 2020-03-26

Similar Documents

Publication Publication Date Title
JP7201981B2 (ja) 予測装置、予測方法および予測プログラム
CN113939844A (zh) 基于多分辨率特征融合的用于在显微镜图像上检测组织病变的计算机辅助诊断系统
Naeem et al. A deep convolutional neural network stacked ensemble for malware threat classification in internet of things
Büsch et al. Towards recognition of human actions in collaborative tasks with robots: Extending action recognition with tool recognition methods
Ganesh et al. Simultaneous Enhancement and Detection of Brain Tumors Using GAN
Awaluddin et al. A hybrid image augmentation technique for user-and environment-independent hand gesture recognition based on deep learning
Zhang et al. A two-stage federated transfer learning framework in medical images classification on limited data: A COVID-19 case study
Zunaed et al. Learning to generalize towards unseen domains via a content-aware style invariant model for disease detection from chest X-rays
Patel et al. Breast cancer detection framework using evolutionary search and svm classifier
WO2019004437A1 (ja) 予測装置、予測方法、予測プログラム、学習モデル入力データ生成装置および学習モデル入力データ生成プログラム
WO2021173826A1 (en) Systems and methods for screening and staging of pneumoconiosis
Salami et al. Building confidence in deep Learning-based image analytics for characterization of pharmaceutical samples
Rahat et al. Exploring Deep Learning Models for Accurate Alzheimer's Disease Classification based on MRI Imaging.
Carrillo-Cabada et al. A graphic encoding method for quantitative classification of protein structure and representation of conformational changes
Parkhi et al. A Comprehensive Deep Learning Framework for Dental Disease Classification.
Khan et al. Enhancing Tuberculosis Diagnosis and Treatment Outcomes: A Stacked Loopy Decision Tree Approach Empowered by Moth Search Algorithm Optimization.
Chungnoy et al. Bee-inspired knowledge transfer: synthesizing data for enhanced deep learning explainability
Appati et al. SARS detection in chest CT scan images using the bootstrapped ViT-B/16 model
Asif et al. JuryFusionNet: a Condorcet’s jury theorem-based CNN ensemble for enhanced monkeypox detection from skin lesion images
Singh et al. Improving imbalanced tuberculosis diagnosis using GoogleNet with image-based SMOTified-GAN
Saadh et al. A Comprehensive Framework for Parkinson's Disease Detection Using Spiral Drawings and Advanced Machine Learning Techniques
Castellanos et al. CLASSIFYING X-RAY CHEST USING COREML MOBILE MODELS IN IOS MOBILE DEVICES
Karthik et al. Enhancing Gastrointestinal Disease Detection through ResNet50 and Comparative Analysis of Deep Learning Architectures for Medical Image Classification
Imrie et al. Virtual Screening with Convolutional Neural Networks
Zhang et al. Protein–protein and protein–nucleic acid binding site prediction via interpretable hierarchical geometric deep learning

Legal Events

Date Code Title Description
AA64 Notification of invalidation of claim of internal priority (with term)

Free format text: JAPANESE INTERMEDIATE CODE: A241764

Effective date: 20180717

A521 Request for written amendment filed

Free format text: JAPANESE INTERMEDIATE CODE: A523

Effective date: 20180724

RD03 Notification of appointment of power of attorney

Free format text: JAPANESE INTERMEDIATE CODE: A7423

Effective date: 20191028

A521 Request for written amendment filed

Free format text: JAPANESE INTERMEDIATE CODE: A523

Effective date: 20210617

A621 Written request for application examination

Free format text: JAPANESE INTERMEDIATE CODE: A621

Effective date: 20210617

A131 Notification of reasons for refusal

Free format text: JAPANESE INTERMEDIATE CODE: A131

Effective date: 20220720

A521 Request for written amendment filed

Free format text: JAPANESE INTERMEDIATE CODE: A523

Effective date: 20220920

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: 20221207

A61 First payment of annual fees (during grant procedure)

Free format text: JAPANESE INTERMEDIATE CODE: A61

Effective date: 20221216

R150 Certificate of patent or registration of utility model

Ref document number: 7201981

Country of ref document: JP

Free format text: JAPANESE INTERMEDIATE CODE: R150

R250 Receipt of annual fees

Free format text: JAPANESE INTERMEDIATE CODE: R250