CN105308602B - 获得改善的治疗性配体的方法及由此获得的治疗性配体 - Google Patents

获得改善的治疗性配体的方法及由此获得的治疗性配体 Download PDF

Info

Publication number
CN105308602B
CN105308602B CN201480033334.7A CN201480033334A CN105308602B CN 105308602 B CN105308602 B CN 105308602B CN 201480033334 A CN201480033334 A CN 201480033334A CN 105308602 B CN105308602 B CN 105308602B
Authority
CN
China
Prior art keywords
atom
atoms
theta
ligand
type
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
CN201480033334.7A
Other languages
English (en)
Chinese (zh)
Other versions
CN105308602A (zh
Inventor
施继晔
T·S·贝克尔
A·D·G·劳森
刘晓峰
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.)
UCB SA
Original Assignee
UCB SA
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 UCB SA filed Critical UCB SA
Publication of CN105308602A publication Critical patent/CN105308602A/zh
Application granted granted Critical
Publication of CN105308602B publication Critical patent/CN105308602B/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
    • 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
    • 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]
    • 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)
CN201480033334.7A 2013-06-13 2014-06-13 获得改善的治疗性配体的方法及由此获得的治疗性配体 Active CN105308602B (zh)

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 (2)

Publication Number Publication Date
CN105308602A CN105308602A (zh) 2016-02-03
CN105308602B true CN105308602B (zh) 2019-09-27

Family

ID=48914497

Family Applications (1)

Application Number Title Priority Date Filing Date
CN201480033334.7A Active CN105308602B (zh) 2013-06-13 2014-06-13 获得改善的治疗性配体的方法及由此获得的治疗性配体

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

Citations (7)

* Cited by examiner, † Cited by third party
Publication number Priority date Publication date Assignee Title
WO2001088847A2 (en) * 2000-05-16 2001-11-22 Inpharmatica Limited Lead molecule generation
US20020115105A1 (en) * 2000-10-16 2002-08-22 Sui-Po Zhang Ligand binding assays for vanilloid receptors
CN1551886A (zh) * 2000-12-29 2004-12-01 �Ϳ���ҽҩ��˾ 用于选择性癌症治疗的特异性人抗体
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
CN1864066A (zh) * 2002-06-06 2006-11-15 乔舒亚·S·萨拉夫斯基 使用非线性光学技术检测涉及构象变化的相互作用的方法
US20080319677A1 (en) * 2007-05-24 2008-12-25 Peter Hrnciar Systems and Methods for Designing Molecules with Affinity for Therapeutic Target Proteins
CN102365361A (zh) * 2009-03-24 2012-02-29 株式会社钟化 对免疫球蛋白具有亲和性的蛋白质和免疫球蛋白结合性亲和配体

Family Cites Families (12)

* 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
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
EP1620548A2 (en) 2003-05-07 2006-02-01 Duke University Protein design for receptor-ligand recognition and binding
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
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
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

Patent Citations (7)

* Cited by examiner, † Cited by third party
Publication number Priority date Publication date Assignee Title
WO2001088847A2 (en) * 2000-05-16 2001-11-22 Inpharmatica Limited Lead molecule generation
US20020115105A1 (en) * 2000-10-16 2002-08-22 Sui-Po Zhang Ligand binding assays for vanilloid receptors
CN1551886A (zh) * 2000-12-29 2004-12-01 �Ϳ���ҽҩ��˾ 用于选择性癌症治疗的特异性人抗体
CN1864066A (zh) * 2002-06-06 2006-11-15 乔舒亚·S·萨拉夫斯基 使用非线性光学技术检测涉及构象变化的相互作用的方法
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
US20080319677A1 (en) * 2007-05-24 2008-12-25 Peter Hrnciar Systems and Methods for Designing Molecules with Affinity for Therapeutic Target Proteins
CN102365361A (zh) * 2009-03-24 2012-02-29 株式会社钟化 对免疫球蛋白具有亲和性的蛋白质和免疫球蛋白结合性亲和配体

Non-Patent Citations (4)

* Cited by examiner, † Cited by third party
Title
"a survey of amino acid side-chain interactions in 21 proteins";paulk.warme etal;《journal of molecular biology》;19781231;第118卷(第3期);第289-304页 *
"molecular flexibility in ab initio drug docking to DNA:binding-site and bind-mode transitions in all-atom monte carlo simulations";R.remo etal;《nucleic acids research》;20051209;第33卷(第22期);第7048-7057页 *
"ProMate: A Structure Based Prediction Program to Identify the Location of Protein–Protein Binding Sites";Hani Neuvirth;《journal of molecular biology》;20041231;第338卷(第1期);第184页左栏最后1段-右栏第1段 *
"structure-based computational analysis of protein binding sites for function and druggability prediction";nisius B. etal;《journal of biotechnology》;20111214;第159卷(第3期);第123-134页 *

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
AU2014280055A1 (en) 2016-01-28
HK1218579A1 (zh) 2017-02-24
US11942188B2 (en) 2024-03-26
WO2014198951A2 (en) 2014-12-18
KR20160019504A (ko) 2016-02-19

Similar Documents

Publication Publication Date Title
CN105308602B (zh) 获得改善的治疗性配体的方法及由此获得的治疗性配体
Adolf-Bryfogle et al. RosettaAntibodyDesign (RAbD): A general framework for computational antibody design
Keitel et al. Crystallographic analysis of anti-p24 (HIV-1) monoclonal antibody cross-reactivity and polyspecificity
Weitzner et al. Blind prediction performance of RosettaAntibody 3.0: grafting, relaxation, kinematic loop modeling, and full CDR optimization
Alexov et al. Progress in the prediction of pKa values in proteins
EP2885736B1 (en) Systems and methods for sampling and analysis of polymer conformational dynamics
Sivasubramanian et al. Structural model of the mAb 806-EGFR complex using computational docking followed by computational and experimental mutagenesis
Koukos et al. A membrane protein complex docking benchmark
Qiao et al. Secondary structure and conformational stability of the antigen residues making contact with antibodies
US20140100834A1 (en) Computational methods for analysis and molecular design of antibodies, antibody humanization, and epitope mapping coupled to a user-interactive web browser with embedded three- dimensional rendering
JP2012524124A (ja) 回転異性体ライブラリーおよびその使用方法
WO2005083616A1 (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
US20120232856A1 (en) Method of calculating areas
Madan et al. Principles and aspects of molecular docking: A bird’s eye view
WO2021147642A1 (en) Methods, models and systems related to antibody immunogenicity
JP2006252485A (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
NL2038135B1 (en) Computer-implemented method for treatment recommendation
Samant et al. Online servers and offline tools for protein modelling, optimization and validation: a review
Hermens Exploring the impact of structure prediction algorithms on structural convergence of antibody repertoires
Wong et al. Unveiling Interaction Signatures Across Viral Pathogens through VASCO: Viral Antigen-Antibody Structural COmplex dataset
Sarmeili et al. Computational cyclic peptide design machine learning & Rosetta based methods
Molani et al. Synergistic Computational Approaches for Accelerated Drug Discovery: Integrating Quantum Mechanics, Statistical Thermodynamics, and Quantum Computing
Ignatov Methods for Structural Modeling of Biomolecular Interactions
Mahgoub et al. Structural Analyses of An Epidermal Growth Factor Receptor-Specific Single-Chain Fragment Variable via An
Smith Simulating Conformational Fluctuations and Designing Switchable Interactions with Linear Protein Recognition Motifs

Legal Events

Date Code Title Description
C06 Publication
PB01 Publication
C10 Entry into substantive examination
SE01 Entry into force of request for substantive examination
GR01 Patent grant
GR01 Patent grant