AR123769A1 - METHODS AND APPARATUS TO MODEL THE INTERACTIONS BETWEEN ADAMTS13 AND THE VON WILLEBRAND FACTOR - Google Patents

METHODS AND APPARATUS TO MODEL THE INTERACTIONS BETWEEN ADAMTS13 AND THE VON WILLEBRAND FACTOR

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Publication number
AR123769A1
AR123769A1 ARP210102818A ARP210102818A AR123769A1 AR 123769 A1 AR123769 A1 AR 123769A1 AR P210102818 A ARP210102818 A AR P210102818A AR P210102818 A ARP210102818 A AR P210102818A AR 123769 A1 AR123769 A1 AR 123769A1
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AR
Argentina
Prior art keywords
adamts13
vwf
interactions
multimers
model
Prior art date
Application number
ARP210102818A
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Spanish (es)
Inventor
Hoa Q Nguyen
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Dyax Corp
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Publication date
Application filed by Dyax Corp filed Critical Dyax Corp
Publication of AR123769A1 publication Critical patent/AR123769A1/en

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    • 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
    • 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

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  • Chemical & Material Sciences (AREA)
  • Engineering & Computer Science (AREA)
  • Bioinformatics & Cheminformatics (AREA)
  • Life Sciences & Earth Sciences (AREA)
  • Spectroscopy & Molecular Physics (AREA)
  • Theoretical Computer Science (AREA)
  • Health & Medical Sciences (AREA)
  • Physics & Mathematics (AREA)
  • Bioinformatics & Computational Biology (AREA)
  • Crystallography & Structural Chemistry (AREA)
  • Pharmacology & Pharmacy (AREA)
  • Biophysics (AREA)
  • Biotechnology (AREA)
  • Evolutionary Biology (AREA)
  • General Health & Medical Sciences (AREA)
  • Medical Informatics (AREA)
  • Medicinal Chemistry (AREA)
  • Computing Systems (AREA)
  • Investigating Or Analysing Biological Materials (AREA)
  • Measuring Or Testing Involving Enzymes Or Micro-Organisms (AREA)

Abstract

Los aspectos de la presente solicitud proporcionan métodos y aparatos para simular interacciones entre los factores de von Willebrand y ADAMTS13 de forma endógena o recombinante. Algunos aspectos proporcionan un método implementado por computadora para modelar las interacciones entre ADAMTS13 y el VWF, que comprende obtener un modelo de farmacología de sistemas cuantitativa (QSP) que representa las interacciones entre ADAMTS13 y el VWF incluido un mecanismo por el cual ADAMTS13 escinde los multímeros ultragrandes de VWF (ULVWF) y su inhibición mediante hemoglobina extracelular; determinar descriptores predictivos de enfermedad, asignar los descriptores predictivos de enfermedad a una población de pacientes virtuales y procesar la población de pacientes virtuales usando el modelo de QSP para proporcionar datos procesados, donde los datos procesados comprenden una concentración de al menos un biomarcador. El biomarcador puede incluir multímeros ULVWF, fragmentos de VWF escindidos, lactato deshidrogenasa y/o plaquetas. El modelo de QSP puede representar las interacciones entre ADAMTS13 y los multímeros de VWF globulares y desplegados. El modelo de QSP puede simular una conversión de los multímeros de VWF desplegados en multímeros de VWF globulares.Aspects of the present application provide methods and apparatus for simulating interactions between von Willebrand factors and ADAMTS13 endogenously or recombinantly. Aspects provide a computer-implemented method for modeling the interactions between ADAMTS13 and VWF, comprising obtaining a quantitative systems pharmacology (QSP) model representing the interactions between ADAMTS13 and VWF including a mechanism by which ADAMTS13 cleaves multimers ultralarge VWF (ULVWF) and its inhibition by extracellular hemoglobin; determining predictive disease descriptors, assigning the predictive disease descriptors to a virtual patient population, and processing the virtual patient population using the QSP model to provide processed data, wherein the processed data comprises a concentration of at least one biomarker. The biomarker can include ULVWF multimers, cleaved VWF fragments, lactate dehydrogenase, and/or platelets. The QSP model can represent the interactions between ADAMTS13 and globular and unfolded VWF multimers. The QSP model can simulate a conversion of the unfolded VWF multimers into globular VWF multimers.

ARP210102818A 2020-10-09 2021-10-12 METHODS AND APPARATUS TO MODEL THE INTERACTIONS BETWEEN ADAMTS13 AND THE VON WILLEBRAND FACTOR AR123769A1 (en)

Applications Claiming Priority (1)

Application Number Priority Date Filing Date Title
US202063089935P 2020-10-09 2020-10-09

Publications (1)

Publication Number Publication Date
AR123769A1 true AR123769A1 (en) 2023-01-11

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ID=78695792

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Application Number Title Priority Date Filing Date
ARP210102818A AR123769A1 (en) 2020-10-09 2021-10-12 METHODS AND APPARATUS TO MODEL THE INTERACTIONS BETWEEN ADAMTS13 AND THE VON WILLEBRAND FACTOR

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AR (1) AR123769A1 (en)
TW (1) TW202230389A (en)
WO (1) WO2022076835A1 (en)

Family Cites Families (1)

* Cited by examiner, † Cited by third party
Publication number Priority date Publication date Assignee Title
EP3651852A1 (en) * 2017-07-10 2020-05-20 Genzyme Corporation Methods and compositions for treating a bleeding event in a subject having hemophilia

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Publication number Publication date
TW202230389A (en) 2022-08-01
WO2022076835A1 (en) 2022-04-14

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