EA201992476A1 - Способы идентификации соединений - Google Patents

Способы идентификации соединений

Info

Publication number
EA201992476A1
EA201992476A1 EA201992476A EA201992476A EA201992476A1 EA 201992476 A1 EA201992476 A1 EA 201992476A1 EA 201992476 A EA201992476 A EA 201992476A EA 201992476 A EA201992476 A EA 201992476A EA 201992476 A1 EA201992476 A1 EA 201992476A1
Authority
EA
Eurasian Patent Office
Prior art keywords
methods
compounds
identification
encoded libraries
certainty
Prior art date
Application number
EA201992476A
Other languages
English (en)
Inventor
Эрик Алан Сайджел
Лин Сюэ
Кристофер Джеймс Малхерн
Деннис Джозеф Моччиа
Original Assignee
Икс-Чем, Инк.
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 Икс-Чем, Инк. filed Critical Икс-Чем, Инк.
Publication of EA201992476A1 publication Critical patent/EA201992476A1/ru

Links

Classifications

    • 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
    • G16B15/30—Drug targeting using structural data; Docking or binding prediction
    • C—CHEMISTRY; METALLURGY
    • C12—BIOCHEMISTRY; BEER; SPIRITS; WINE; VINEGAR; MICROBIOLOGY; ENZYMOLOGY; MUTATION OR GENETIC ENGINEERING
    • C12N—MICROORGANISMS OR ENZYMES; COMPOSITIONS THEREOF; PROPAGATING, PRESERVING, OR MAINTAINING MICROORGANISMS; MUTATION OR GENETIC ENGINEERING; CULTURE MEDIA
    • C12N15/00—Mutation or genetic engineering; DNA or RNA concerning genetic engineering, vectors, e.g. plasmids, or their isolation, preparation or purification; Use of hosts therefor
    • C12N15/09—Recombinant DNA-technology
    • C12N15/10—Processes for the isolation, preparation or purification of DNA or RNA
    • C12N15/1034—Isolating an individual clone by screening libraries
    • C12N15/1089—Design, preparation, screening or analysis of libraries using computer algorithms
    • C—CHEMISTRY; METALLURGY
    • C40—COMBINATORIAL TECHNOLOGY
    • C40B—COMBINATORIAL CHEMISTRY; LIBRARIES, e.g. CHEMICAL LIBRARIES
    • C40B40/00—Libraries per se, e.g. arrays, mixtures
    • C40B40/04—Libraries containing only organic compounds
    • C40B40/10—Libraries containing peptides or polypeptides, or derivatives thereof
    • 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
    • G16B20/00—ICT specially adapted for functional genomics or proteomics, e.g. genotype-phenotype associations
    • G16B20/30—Detection of binding sites or motifs
    • 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
    • G16B50/00—ICT programming tools or database systems specially adapted for bioinformatics
    • 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
    • C—CHEMISTRY; METALLURGY
    • C12—BIOCHEMISTRY; BEER; SPIRITS; WINE; VINEGAR; MICROBIOLOGY; ENZYMOLOGY; MUTATION OR GENETIC ENGINEERING
    • C12Q—MEASURING OR TESTING PROCESSES INVOLVING ENZYMES, NUCLEIC ACIDS OR MICROORGANISMS; COMPOSITIONS OR TEST PAPERS THEREFOR; PROCESSES OF PREPARING SUCH COMPOSITIONS; CONDITION-RESPONSIVE CONTROL IN MICROBIOLOGICAL OR ENZYMOLOGICAL PROCESSES
    • C12Q2563/00—Nucleic acid detection characterized by the use of physical, structural and functional properties
    • C12Q2563/179—Nucleic acid detection characterized by the use of physical, structural and functional properties the label being a nucleic acid
    • 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

Landscapes

  • Engineering & Computer Science (AREA)
  • Life Sciences & Earth Sciences (AREA)
  • Health & Medical Sciences (AREA)
  • Chemical & Material Sciences (AREA)
  • Bioinformatics & Cheminformatics (AREA)
  • Physics & Mathematics (AREA)
  • Bioinformatics & Computational Biology (AREA)
  • General Health & Medical Sciences (AREA)
  • Biotechnology (AREA)
  • Spectroscopy & Molecular Physics (AREA)
  • Theoretical Computer Science (AREA)
  • Biophysics (AREA)
  • Medical Informatics (AREA)
  • Organic Chemistry (AREA)
  • Genetics & Genomics (AREA)
  • Crystallography & Structural Chemistry (AREA)
  • Evolutionary Biology (AREA)
  • Medicinal Chemistry (AREA)
  • Molecular Biology (AREA)
  • General Engineering & Computer Science (AREA)
  • Wood Science & Technology (AREA)
  • Biomedical Technology (AREA)
  • Biochemistry (AREA)
  • Zoology (AREA)
  • Analytical Chemistry (AREA)
  • Pharmacology & Pharmacy (AREA)
  • Databases & Information Systems (AREA)
  • Computing Systems (AREA)
  • Chemical Kinetics & Catalysis (AREA)
  • Plant Pathology (AREA)
  • Microbiology (AREA)
  • Proteomics, Peptides & Aminoacids (AREA)
  • Bioethics (AREA)
  • General Chemical & Material Sciences (AREA)
  • Software Systems (AREA)
  • Data Mining & Analysis (AREA)
  • Evolutionary Computation (AREA)
  • Computer Vision & Pattern Recognition (AREA)
  • Artificial Intelligence (AREA)
  • Library & Information Science (AREA)

Abstract

Настоящее раскрытие относится к способам виртуального скрининга, в которых используют массивы данных, полученных с применением нуклеотид-кодируемых библиотек (например, ДНК-кодируемых библиотек). Такие способы позволяют с высокой степенью достоверности предсказывать связывающие взаимодействия между кандидатными соединениями и представляющими интерес белками, пригодными для разработки терапевтических препаратов.
EA201992476A 2017-04-18 2018-04-18 Способы идентификации соединений EA201992476A1 (ru)

Applications Claiming Priority (2)

Application Number Priority Date Filing Date Title
US201762486692P 2017-04-18 2017-04-18
PCT/US2018/028050 WO2018195134A1 (en) 2017-04-18 2018-04-18 Methods for identifying compounds

Publications (1)

Publication Number Publication Date
EA201992476A1 true EA201992476A1 (ru) 2020-02-25

Family

ID=63856100

Family Applications (1)

Application Number Title Priority Date Filing Date
EA201992476A EA201992476A1 (ru) 2017-04-18 2018-04-18 Способы идентификации соединений

Country Status (9)

Country Link
US (1) US20200143903A1 (ru)
EP (1) EP3612545A4 (ru)
JP (2) JP7277378B2 (ru)
CN (1) CN110730822B (ru)
AU (2) AU2018256367A1 (ru)
BR (1) BR112019021786A2 (ru)
EA (1) EA201992476A1 (ru)
MA (1) MA51864A (ru)
WO (1) WO2018195134A1 (ru)

Families Citing this family (7)

* Cited by examiner, † Cited by third party
Publication number Priority date Publication date Assignee Title
KR20220019778A (ko) * 2019-06-12 2022-02-17 퀀텀-에스아이 인코포레이티드 머신 학습을 이용한 단백질 식별을 위한 기법들 및 관련된 시스템들 및 방법들
US20210303762A1 (en) * 2020-03-31 2021-09-30 International Business Machines Corporation Expert-in-the-loop ai for materials discovery
CN111863120B (zh) * 2020-06-28 2022-05-13 深圳晶泰科技有限公司 晶体复合物的药物虚拟筛选系统及方法
CN112086145B (zh) * 2020-09-02 2024-04-16 腾讯科技（深圳）有限公司 一种化合物活性预测方法、装置、电子设备和存储介质
WO2023069592A1 (en) * 2021-10-21 2023-04-27 Google Llc Multi-label neural architecture for modeling dna-encoded libraries data
WO2023239720A1 (en) * 2022-06-06 2023-12-14 The Trustees Of Indiana University Method of predicting ms/ms spectra and properties of chemical compounds
WO2024118605A1 (en) * 2022-11-29 2024-06-06 Insitro, Inc. Molecular docking-enabled modeling of dna-encoded libraries

Family Cites Families (8)

* Cited by examiner, † Cited by third party
Publication number Priority date Publication date Assignee Title
US6421612B1 (en) * 1996-11-04 2002-07-16 3-Dimensional Pharmaceuticals Inc. System, method and computer program product for identifying chemical compounds having desired properties
US20040010376A1 (en) * 2001-04-17 2004-01-15 Peizhi Luo Generation and selection of protein library in silico
WO2003099999A2 (en) * 2002-05-20 2003-12-04 Abmaxis, Inc. Generation and selection of protein library in silico
WO2006078228A1 (en) * 2002-09-16 2006-07-27 Plexxikon, Inc. Methods for the design of molecular scaffolds and ligands
CA2879018A1 (en) * 2012-07-13 2014-01-16 X-Chem, Inc. Dna-encoded libraries having encoding oligonucleotide linkages not readable by polymerases
WO2014201435A1 (en) * 2013-06-13 2014-12-18 Biodesy, Inc. Method of screening candidate biochemical entities targeting a target biochemical entity
MA41298A (fr) * 2014-12-30 2017-11-07 X Chem Inc Procédés de marquage de banques codées par de l'adn
TW201629069A (zh) * 2015-01-09 2016-08-16 霍普驅動生物科技股份有限公司 參與協同結合之化合物及其用途

Also Published As

Publication number Publication date
CN110730822B (zh) 2024-03-08
MA51864A (fr) 2020-02-26
AU2018256367A1 (en) 2019-11-28
US20200143903A1 (en) 2020-05-07
EP3612545A4 (en) 2021-01-13
WO2018195134A1 (en) 2018-10-25
JP7277378B2 (ja) 2023-05-18
BR112019021786A2 (pt) 2020-05-05
AU2023206117A1 (en) 2023-08-10
EP3612545A1 (en) 2020-02-26
CN110730822A (zh) 2020-01-24
JP2020518898A (ja) 2020-06-25
JP2023113620A (ja) 2023-08-16

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