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Record W4367055629 · doi:10.1038/s41467-023-37709-0

Smart thrombosis inhibitors without bleeding side effects via charge tunable ligand design

2023· article· en· W4367055629 on OpenAlexafffund
Chanel C. La, Stephanie A. Smith, Sreeparna Vappala, Reheman Adili, Catherine Luke, Srinivas Abbina, Haiming D. Luo, Irina Chafeeva, Matthew Drayton, Louise Creagh, Marı́a de Guadalupe Jaraquemada-Peláez, Nicole Rhoads, Manu Thomas Kalathottukaren, Peter K. Henke, Suzana K. Straus, Caigan Du, Edward M. Conway, Michael Holinstat, Charles A. Haynes, James H. Morrissey, Jayachandran N. Kizhakkedathu

Bibliographic record

VenueNature Communications · 2023
Typearticle
Languageen
FieldMedicine
TopicCoagulation, Bradykinin, Polyphosphates, and Angioedema
Canadian institutionsUniversity of British Columbia HospitalCanada's Michael Smith Genome Sciences CentreUniversity of British Columbia
FundersNational Institute of General Medical SciencesNational Heart, Lung, and Blood InstituteBC Cancer AgencyBritish Columbia Knowledge Development FundNatural Sciences and Engineering Research Council of CanadaCanadian Institutes of Health ResearchGovernment of CanadaNational Institutes of HealthMichael Smith Health Research BCFoundation for the National Institutes of Health
KeywordsAntithromboticThrombosisVirtual screeningMedicinePharmacologyPolyphosphateBioinformaticsChemistryDrug discoveryInternal medicineBiochemistryBiology

Abstract

fetched live from OpenAlex

Current treatments to prevent thrombosis, namely anticoagulants and platelets antagonists, remain complicated by the persistent risk of bleeding. Improved therapeutic strategies that diminish this risk would have a huge clinical impact. Antithrombotic agents that neutralize and inhibit polyphosphate (polyP) can be a powerful approach towards such a goal. Here, we report a design concept towards polyP inhibition, termed macromolecular polyanion inhibitors (MPI), with high binding affinity and specificity. Lead antithrombotic candidates are identified through a library screening of molecules which possess low charge density at physiological pH but which increase their charge upon binding to polyP, providing a smart way to enhance their activity and selectivity. The lead MPI candidates demonstrates antithrombotic activity in mouse models of thrombosis, does not give rise to bleeding, and is well tolerated in mice even at very high doses. The developed inhibitor is anticipated to open avenues in thrombosis prevention without bleeding risk, a challenge not addressed by current therapies.

Fetched live from OpenAlex and de-inverted. Abstracts are not stored in this database: the inverted indexes are 8.6 GB of the frame’s 9.3 GB of text, and the host has 13 GB free.

How this classification was reachedexpand

Full frame machine prediction

Teacher imitation

Not calibrated prevalence, not ground truth. Human validation pending. The Gemma side is a direct model label for every work in the frame, read from the title-only record. The Codex side is a classifier learned from the 10,348 direct Codex labels and calibrated to design-weighted sample rates; fields without enough sample support carry no Codex call. Candidate is the union of the two sides; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels.

metaresearch head score (Codex)0.000
metaresearch head score (Gemma)0.000
Version: metacan-v3-hybrid-931329e0061cValidation status: machine_predicted_unvalidated
Candidate categoriesnone
Consensus categoriesnone
DomainCandidate signal: none · Consensus signal: none
Study designCandidate signal: Bench or experimental · Consensus signal: Bench or experimental
GenreCandidate signal: Empirical · Consensus signal: Empirical
Teacher disagreement score0.001
Threshold uncertainty score0.005

Distilled classifier scores by category (both heads)

CategoryCodexGemma
Metaresearch0.0000.000
Meta-epidemiology (narrow)0.0000.000
Meta-epidemiology (broad)0.0000.000
Bibliometrics0.0000.000
Science and technology studies0.0000.000
Scholarly communication0.0000.000
Open science0.0000.000
Research integrity0.0000.001
Insufficient payload (model declined to judge)0.0010.001

Machine scores (provisional)

The two teacher heads of the student model, read on this work. A score orders the frame for review; it never asserts a category, and the validation status ships verbatim with every row.

Baseline scores from an immature model (maturity gate not passed, 7 training rounds). Scores rank; they never assert a category.

Opus teacher head0.039
GPT teacher head0.321
Teacher spread0.282 · how far apart the two teachers sit on this one work
Validation statusscore_only:v0-immature-baseline · verbatim from the scoring run: score_only means the number may rank works, and no category label ships from it

Classification

machine, unvalidated

Machine predicted; a candidate call from one source (direct Gemma or distilled Codex), not a consensus.

The models applied no category: nothing in the taxonomy fit this work.
Study designBench or experimental
Domainnot available
GenreEmpirical

How this classification was reached, model by model and score by score, is at the end of the page under "How this classification was reached".

Quick stats

Citations31
Published2023
Admission routes2
Has abstractyes

Explore more

Same venueNature CommunicationsSame topicCoagulation, Bradykinin, Polyphosphates, and AngioedemaFrench-language works237,207