KR20160019504A - 개선된 치료용 리간드 획득 - Google Patents

개선된 치료용 리간드 획득 Download PDF

Info

Publication number
KR20160019504A
KR20160019504A KR1020167000533A KR20167000533A KR20160019504A KR 20160019504 A KR20160019504 A KR 20160019504A KR 1020167000533 A KR1020167000533 A KR 1020167000533A KR 20167000533 A KR20167000533 A KR 20167000533A KR 20160019504 A KR20160019504 A KR 20160019504A
Authority
KR
South Korea
Prior art keywords
atom
theta
atoms
ligand
contact
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.)
Withdrawn
Application number
KR1020167000533A
Other languages
English (en)
Korean (ko)
Inventor
지예 시
테렌스 세와드 베이커
알라스테어 데이비드 그리피스 로슨
시아오펭 리우
Original Assignee
유씨비 바이오파마 에스피알엘
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 유씨비 바이오파마 에스피알엘 filed Critical 유씨비 바이오파마 에스피알엘
Publication of KR20160019504A publication Critical patent/KR20160019504A/ko
Withdrawn legal-status Critical Current

Links

Images

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
    • G16B5/00—ICT specially adapted for modelling or simulations in systems biology, e.g. gene-regulatory networks, protein interaction networks or metabolic networks
    • G06F19/706—
    • C—CHEMISTRY; METALLURGY
    • C07—ORGANIC CHEMISTRY
    • C07K—PEPTIDES
    • C07K16/00—Immunoglobulins [IG], e.g. monoclonal or polyclonal antibodies
    • C07K16/18—Immunoglobulins [IG], e.g. monoclonal or polyclonal antibodies against material from animals or humans
    • C07K16/24—Immunoglobulins [IG], e.g. monoclonal or polyclonal antibodies against material from animals or humans against cytokines, lymphokines or interferons
    • C07K16/244—Interleukins [IL]
    • G06F19/16—
    • G06F19/709—
    • 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 [2D] or three-dimensional [3D] molecular structures, e.g. structural or functional relations or structure alignment
    • G16B15/30—Drug targeting using structural data; Docking or binding prediction
    • 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
    • G16C20/90—Programming languages; Computing architectures; Database systems; Data warehousing
    • C—CHEMISTRY; METALLURGY
    • C07—ORGANIC CHEMISTRY
    • C07K—PEPTIDES
    • C07K2317/00—Immunoglobulins specific features
    • C07K2317/50—Immunoglobulins specific features characterized by immunoglobulin fragments
    • C07K2317/55—Fab or Fab'
    • C—CHEMISTRY; METALLURGY
    • C07—ORGANIC CHEMISTRY
    • C07K—PEPTIDES
    • C07K2317/00—Immunoglobulins specific features
    • C07K2317/70—Immunoglobulins specific features characterized by effect upon binding to a cell or to an antigen
    • C07K2317/76—Antagonist effect on antigen, e.g. neutralization or inhibition of binding
    • 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 [2D] or three-dimensional [3D] molecular structures, e.g. structural or functional relations or structure alignment
    • Y—GENERAL 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
    • Y02—TECHNOLOGIES OR APPLICATIONS FOR MITIGATION OR ADAPTATION AGAINST CLIMATE CHANGE
    • Y02A—TECHNOLOGIES FOR ADAPTATION TO CLIMATE CHANGE
    • Y02A90/00—Technologies having an indirect contribution to adaptation to climate change
    • Y02A90/10—Information and communication technologies [ICT] supporting adaptation to climate change, e.g. for weather forecasting or climate simulation

Landscapes

  • Engineering & Computer Science (AREA)
  • Bioinformatics & Cheminformatics (AREA)
  • Life Sciences & Earth Sciences (AREA)
  • Chemical & Material Sciences (AREA)
  • Health & Medical Sciences (AREA)
  • Physics & Mathematics (AREA)
  • Theoretical Computer Science (AREA)
  • Spectroscopy & Molecular Physics (AREA)
  • Bioinformatics & Computational Biology (AREA)
  • General Health & Medical Sciences (AREA)
  • Crystallography & Structural Chemistry (AREA)
  • Biophysics (AREA)
  • Medicinal Chemistry (AREA)
  • Computing Systems (AREA)
  • Evolutionary Biology (AREA)
  • Pharmacology & Pharmacy (AREA)
  • Medical Informatics (AREA)
  • Biotechnology (AREA)
  • Molecular Biology (AREA)
  • Physiology (AREA)
  • Organic Chemistry (AREA)
  • Databases & Information Systems (AREA)
  • Software Systems (AREA)
  • Immunology (AREA)
  • Genetics & Genomics (AREA)
  • Proteomics, Peptides & Aminoacids (AREA)
  • Biochemistry (AREA)
  • Investigating Or Analysing Biological Materials (AREA)
  • Medicines That Contain Protein Lipid Enzymes And Other Medicines (AREA)
  • Peptides Or Proteins (AREA)
  • Information Retrieval, Db Structures And Fs Structures Therefor (AREA)
  • Nitrogen And Oxygen Or Sulfur-Condensed Heterocyclic Ring Systems (AREA)
  • Steroid Compounds (AREA)
KR1020167000533A 2013-06-13 2014-06-13 개선된 치료용 리간드 획득 Withdrawn KR20160019504A (ko)

Applications Claiming Priority (3)

Application Number Priority Date Filing Date Title
GB1310544.0 2013-06-13
GBGB1310544.0A GB201310544D0 (en) 2013-06-13 2013-06-13 Obtaining an improved therapeutic ligand
PCT/EP2014/062478 WO2014198951A2 (en) 2013-06-13 2014-06-13 Obtaining an improved therapeutic ligand

Publications (1)

Publication Number Publication Date
KR20160019504A true KR20160019504A (ko) 2016-02-19

Family

ID=48914497

Family Applications (1)

Application Number Title Priority Date Filing Date
KR1020167000533A Withdrawn KR20160019504A (ko) 2013-06-13 2014-06-13 개선된 치료용 리간드 획득

Country Status (15)

Country Link
US (2) US20160125124A1 (https=)
EP (1) EP3008648B1 (https=)
JP (1) JP6484612B2 (https=)
KR (1) KR20160019504A (https=)
CN (1) CN105308602B (https=)
AU (1) AU2014280055A1 (https=)
BR (1) BR112015031171A2 (https=)
CA (1) CA2914726A1 (https=)
CL (1) CL2015003591A1 (https=)
GB (1) GB201310544D0 (https=)
HK (1) HK1218579A1 (https=)
MX (1) MX2015016822A (https=)
RU (1) RU2016100234A (https=)
SG (2) SG11201510084TA (https=)
WO (1) WO2014198951A2 (https=)

Families Citing this family (7)

* Cited by examiner, † Cited by third party
Publication number Priority date Publication date Assignee Title
IL296732A (en) 2020-03-27 2022-11-01 UCB Biopharma SRL Autonomous knob domain peptides
CN113380320B (zh) * 2021-07-01 2022-03-15 中国海洋大学 基于阳性化合物残基贡献相似度的分子对接结果筛选方法
CN115708166A (zh) * 2021-08-20 2023-02-21 北京望石智慧科技有限公司 一种药物分子设计方法、装置、电子设备及存储介质
CN114530215B (zh) * 2022-02-18 2023-03-28 北京有竹居网络技术有限公司 设计配体分子的方法和装置
CN115171774A (zh) * 2022-05-17 2022-10-11 慧壹科技(上海)有限公司 一种抗体/大分子药物的亲和力改造系统和方法
CN121712809A (zh) 2023-07-03 2026-03-20 Ucb生物制药有限责任公司 工程化的aav衣壳蛋白
GB202314896D0 (en) 2023-09-28 2023-11-15 UCB Biopharma SRL Knob domain proteins

Family Cites Families (19)

* Cited by examiner, † Cited by third party
Publication number Priority date Publication date Assignee Title
US5331573A (en) * 1990-12-14 1994-07-19 Balaji Vitukudi N Method of design of compounds that mimic conformational features of selected peptides
US5642292A (en) 1992-03-27 1997-06-24 Akiko Itai Methods for searching stable docking models of biopolymer-ligand molecule complex
GB0011818D0 (en) * 2000-05-16 2000-07-05 Inpharmatica Ltd Lead molecule generation
US20020025535A1 (en) 2000-06-15 2002-02-28 Diller David J. Prioritization of combinatorial library screening
AU2001279973A1 (en) 2000-08-21 2002-03-04 Ribotargets Limited Computer-based modelling of ligand/receptor structures
JP2004511803A (ja) * 2000-10-16 2004-04-15 オーソ−マクニール・フアーマシユーチカル・インコーポレーテツド バニロイド受容体についての改良リガンド結合アッセイ
AU2002246737B2 (en) * 2000-12-29 2007-03-01 Savient Pharmaceuticals, Inc. Specific human antibodies for selective cancer therapy
US20030148391A1 (en) * 2002-01-24 2003-08-07 Salafsky Joshua S. Method using a nonlinear optical technique for detection of interactions involving a conformational change
EP1620548A2 (en) 2003-05-07 2006-02-01 Duke University Protein design for receptor-ligand recognition and binding
US20060105390A1 (en) * 2003-10-29 2006-05-18 Yi Zhang Method of characterizing heterogeneity in receptor-ligand interactions and related method of assay signal histogram transformation
JP2005181104A (ja) * 2003-12-19 2005-07-07 Hitachi Ltd 高精度ドッキングスコアリング方法
JP4719223B2 (ja) 2005-03-11 2011-07-06 シュレディンガー エルエルシー 結合親和性を推定するための予測的スコア関数
GB0620729D0 (en) 2006-10-18 2006-11-29 Ucb Sa Biological products
US20090006040A1 (en) 2007-05-24 2009-01-01 Peter Hrnciar Systems and Methods for Representing Protein Binding Sites and Identifying Molecules with Biological Activity
EP2216429A4 (en) 2007-11-12 2011-06-15 In Silico Sciences Inc SILICO SCREENING SYSTEM AND SILICO SCREENING METHOD
GB0807413D0 (en) 2008-04-23 2008-05-28 Ucb Pharma Sa Biological products
JPWO2010110288A1 (ja) * 2009-03-24 2012-09-27 株式会社カネカ 免疫グロブリンに親和性を有するタンパク質および免疫グロブリン結合性アフィニティーリガンド
US9023876B2 (en) * 2010-07-08 2015-05-05 Adhaere Pharmaceuticals, Inc. Compounds and methods for regulating integrins
ME02734B (me) 2011-01-14 2017-10-20 Ucb Biopharma Sprl Antitelo koje vezuje il-17a i il-17f

Also Published As

Publication number Publication date
JP2016527481A (ja) 2016-09-08
CN105308602A (zh) 2016-02-03
CL2015003591A1 (es) 2016-08-05
EP3008648B1 (en) 2023-05-10
US20160125124A1 (en) 2016-05-05
RU2016100234A (ru) 2018-02-06
BR112015031171A2 (pt) 2017-07-25
GB201310544D0 (en) 2013-07-31
RU2016100234A3 (https=) 2018-03-23
SG11201510084TA (en) 2016-01-28
CA2914726A1 (en) 2014-12-18
US20210005277A1 (en) 2021-01-07
JP6484612B2 (ja) 2019-03-13
EP3008648A2 (en) 2016-04-20
SG10201707917UA (en) 2017-10-30
MX2015016822A (es) 2016-04-13
WO2014198951A3 (en) 2015-08-27
CN105308602B (zh) 2019-09-27
AU2014280055A1 (en) 2016-01-28
HK1218579A1 (zh) 2017-02-24
US11942188B2 (en) 2024-03-26
WO2014198951A2 (en) 2014-12-18

Similar Documents

Publication Publication Date Title
Yang et al. AlphaFold2 and its applications in the fields of biology and medicine
US11942188B2 (en) Obtaining an improved therapeutic ligand
Alber et al. Integrating diverse data for structure determination of macromolecular assemblies
Méndez et al. Assessment of CAPRI predictions in rounds 3–5 shows progress in docking procedures
US10665324B2 (en) Method of computational protein design
Sivasubramanian et al. Structural model of the mAb 806-EGFR complex using computational docking followed by computational and experimental mutagenesis
Fu et al. Modeling backbone flexibility to achieve sequence diversity: the design of novel α-helical ligands for Bcl-xL
Audie et al. Recent work in the development and application of protein–peptide docking
Brylinski et al. Hydrophobic collapse in (in silico) protein folding
Li Conformational sampling in template-free protein loop structure modeling: An overview
Oakley et al. Energy landscape and global optimization for a frustrated model protein
JP4314128B2 (ja) タンパク質立体構造と誘導適合を利用したリガンド探索方法
WO2023220758A2 (en) Systems and methods for protein design using deep generative modeling
JP2012524124A (ja) 回転異性体ライブラリーおよびその使用方法
Wang et al. RNABC: forward kinematics to reduce all-atom steric clashes in RNA backbone
JP4314206B2 (ja) リガンド探索装置、リガンド探索方法、プログラム、および記録媒体
Madan et al. Principles and aspects of molecular docking: A bird’s eye view
Wang et al. Automated docking of peptides and proteins by genetic algorithm
Peng et al. Atom-level generative foundation model for molecular interaction with pockets
Christoffer Flexible and Data-Driven Modeling of 3D Protein Complex Structures
Ignatov Methods for Structural Modeling of Biomolecular Interactions
WO2025219231A1 (en) Computer-implemented means and methods for the de novo design of antibodies targeting a specific epitope
Varkey et al. Interplay of Epitope Landscapes: Unraveling Molecular Recognition through Mapping, Docking, and Simulation
Smith Simulating Conformational Fluctuations and Designing Switchable Interactions with Linear Protein Recognition Motifs
Huang Improving protein docking with binding site prediction

Legal Events

Date Code Title Description
PA0105 International application

Patent event date: 20160108

Patent event code: PA01051R01D

Comment text: International Patent Application

PG1501 Laying open of application
PC1203 Withdrawal of no request for examination
WITN Application deemed withdrawn, e.g. because no request for examination was filed or no examination fee was paid