CN110809800B - 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 - Google Patents

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 Download PDF

Info

Publication number
CN110809800B
CN110809800B CN201880044194.1A CN201880044194A CN110809800B CN 110809800 B CN110809800 B CN 110809800B CN 201880044194 A CN201880044194 A CN 201880044194A CN 110809800 B CN110809800 B CN 110809800B
Authority
CN
China
Prior art keywords
prediction
target compound
learning model
activity
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
CN201880044194.1A
Other languages
English (en)
Chinese (zh)
Other versions
CN110809800A (zh
Inventor
植泽芳广
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 claimed from PCT/JP2018/024835 external-priority patent/WO2019004437A1/ja
Publication of CN110809800A publication Critical patent/CN110809800A/zh
Application granted granted Critical
Publication of CN110809800B publication Critical patent/CN110809800B/zh
Active legal-status Critical Current
Anticipated expiration legal-status Critical

Links

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 OR CALCULATING; 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 OR CALCULATING; 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
    • G06N3/0464—Convolutional networks [CNN, ConvNet]
    • G—PHYSICS
    • G06—COMPUTING OR CALCULATING; 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 OR CALCULATING; 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
    • G06N3/09—Supervised learning
    • 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
    • G16C20/70—Machine 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)
  • Health & Medical Sciences (AREA)
  • General Health & Medical Sciences (AREA)
  • Chemical & Material Sciences (AREA)
  • Crystallography & Structural Chemistry (AREA)
  • Bioinformatics & Computational Biology (AREA)
  • Bioinformatics & Cheminformatics (AREA)
  • Mathematical Physics (AREA)
  • General Physics & Mathematics (AREA)
  • General Engineering & Computer Science (AREA)
  • Computational Linguistics (AREA)
  • Biophysics (AREA)
  • Biomedical Technology (AREA)
  • Molecular Biology (AREA)
  • Computer Vision & Pattern Recognition (AREA)
  • Medical Informatics (AREA)
  • Databases & Information Systems (AREA)
  • Image Analysis (AREA)
  • Apparatus Associated With Microorganisms And Enzymes (AREA)
CN201880044194.1A 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 Active CN110809800B (zh)

Applications Claiming Priority (5)

Application Number Priority Date Filing Date Title
JP2017129823 2017-06-30
JP2017-129823 2017-06-30
JP2018122565A 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
JP2018-122565 2018-06-28
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

Publications (2)

Publication Number Publication Date
CN110809800A CN110809800A (zh) 2020-02-18
CN110809800B true CN110809800B (zh) 2024-01-02

Family

ID=65226286

Family Applications (1)

Application Number Title Priority Date Filing Date
CN201880044194.1A Active 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

Country Status (4)

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

Families Citing this family (8)

* 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
JP7392208B1 (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
WO2025028333A1 (ja) * 2023-07-28 2025-02-06 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
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

Citations (6)

* Cited by examiner, † Cited by third party
Publication number Priority date Publication date Assignee Title
US6295514B1 (en) * 1996-11-04 2001-09-25 3-Dimensional Pharmaceuticals, Inc. Method, system, and computer program product for representing similarity/dissimilarity between chemical compounds
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
WO2007103531A2 (en) * 2006-03-09 2007-09-13 Cytokinetics, Inc. Cellular predictive models for toxicities
CN102930113A (zh) * 2012-11-14 2013-02-13 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
KR20160127487A (ko) * 2015-04-27 2016-11-04 주식회사 이큐스앤자루 선형 및 비선형 학습기법을 이용한 정량적 구조-활성 상관관계 기반 끓는점 예측을 위한 물성예측모델
CN106874688A (zh) * 2017-03-01 2017-06-20 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

Family Cites Families (9)

* 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
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
US7751988B2 (en) 2003-10-14 2010-07-06 Verseon Lead molecule cross-reaction prediction and optimization system
US7702467B2 (en) 2004-06-29 2010-04-20 Numerate, Inc. Molecular property modeling using ranking
WO2010036927A2 (en) * 2008-09-26 2010-04-01 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
US20140278130A1 (en) * 2013-03-14 2014-09-18 William Michael Bowles Method of predicting toxicity for chemical compounds
AU2014324670B2 (en) * 2013-09-27 2019-11-21 Codexis, Inc. Structure based predictive modeling

Patent Citations (6)

* Cited by examiner, † Cited by third party
Publication number Priority date Publication date Assignee Title
US6295514B1 (en) * 1996-11-04 2001-09-25 3-Dimensional Pharmaceuticals, Inc. Method, system, and computer program product for representing similarity/dissimilarity between chemical compounds
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
WO2007103531A2 (en) * 2006-03-09 2007-09-13 Cytokinetics, Inc. Cellular predictive models for toxicities
CN102930113A (zh) * 2012-11-14 2013-02-13 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
KR20160127487A (ko) * 2015-04-27 2016-11-04 주식회사 이큐스앤자루 선형 및 비선형 학습기법을 이용한 정량적 구조-활성 상관관계 기반 끓는점 예측을 위한 물성예측모델
CN106874688A (zh) * 2017-03-01 2017-06-20 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

Non-Patent Citations (5)

* Cited by examiner, † Cited by third party
Title
AtomNet: A Deep Convolutional Neural Network for Bioactivity Prediction in Structure-based Drug Discovery;Izhar Wallach，et al;《https://arxiv.org/pdf/1510.02855.pdf》;第1-11页 *
MIA-QSAR: a simple 2D image-based approach for quantitative structure–activity relationship analysis;Matheus P. Freitas，et al;Journal of Molecular Structure;149–154 *
几种QSAR建模方法在化学中的应用与研究进展;周喜斌，等;计算机与应用化学(第06期);107-110 *
基于降噪自编码神经网络的化合物毒性预测方面的研究;黎红，等;计算机应用研究(第03期);111-115 *
深度学习在化学信息学中的应用;徐优俊，等;大数据(第02期);51-72 *

Also Published As

Publication number Publication date
US12394504B2 (en) 2025-08-19
EP3627404A4 (en) 2020-07-22
JP2019010095A (ja) 2019-01-24
CN110809800A (zh) 2020-02-18
EP3627404A1 (en) 2020-03-25
JP7201981B2 (ja) 2023-01-11
EP3627404B1 (en) 2021-08-18
US20200098450A1 (en) 2020-03-26

Similar Documents

Publication Publication Date Title
CN110809800B (zh) 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
US11880509B2 (en) Hand pose estimation from stereo cameras
US10572072B2 (en) Depth-based touch detection
Husic et al. Optimized parameter selection reveals trends in Markov state models for protein folding
US20190272468A1 (en) Systems and Methods for Spatial Graph Convolutions with Applications to Drug Discovery and Molecular Simulation
WO2021068323A1 (zh) 多任务面部动作识别模型训练方法、多任务面部动作识别方法、装置、计算机设备和存储介质
JP6835218B2 (ja) 群衆状態認識装置、学習方法および学習プログラム
CN111126339A (zh) 手势识别方法、装置、计算机设备和存储介质
Li et al. 3dmol-net: learn 3d molecular representation using adaptive graph convolutional network based on rotation invariance
CN110956131B (zh) 单目标追踪方法、装置及系统
JP2020042757A (ja) 加工装置、加工方法、加工プログラム、及び検査装置
Yun et al. HyperSense: Hyperdimensional Intelligent Sensing for Energy‐Efficient Sparse Data Processing
US12205683B2 (en) Methods for predicting likelihood of successful experimental synthesis of computer-generated materials by combining network analysis and machine learning
KR20140035271A (ko) 제스쳐 인식 방법 및 시스템
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
Carrillo-Cabada et al. A graphic encoding method for quantitative classification of protein structure and representation of conformational changes
Zakka et al. Action Recognition in Real-World Ambient Assisted Living Environment
CN109214271B (zh) 用于重识别的损失函数确定的方法及装置
WO2018063699A1 (en) Gesture experiences in multi-user environments
CN109063607B (zh) 用于重识别的损失函数确定的方法及装置
Castellanos et al. CLASSIFYING X-RAY CHEST USING COREML MOBILE MODELS IN IOS MOBILE DEVICES
Putra et al. Pneumonia Detection Based on Chest X-Ray Images with MobileNetV2 Architecture
Yu et al. Focal Modulation Network for Vision and Tactile Fusion
US20240177300A1 (en) Method, apparatus and system for image-to-image translation
Yao et al. GPS-Net: Discovering prognostic pathway modules based on network regularized kernel learning

Legal Events

Date Code Title Description
PB01 Publication
PB01 Publication
SE01 Entry into force of request for substantive examination
SE01 Entry into force of request for substantive examination
GR01 Patent grant
GR01 Patent grant