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Record W4312113259 · doi:10.1021/acs.jmedchem.2c01421

Discovery of High-Affinity Small-Molecule Binders of the Epigenetic Reader YEATS4

2022· article· en· W4312113259 on OpenAlexfundno aff
Allyn T. Londregan, Karlygash Aitmakhanova, James M. Bennett, Laura J. Byrnes, Daniel P. Canterbury, Xiayun Cheng, Thomas Christott, Jennifer Clemens, Steven B. Coffey, João M. Dias, Matthew Dowling, Gillian Farnie, Oleg Fedorov, Kimberly F. Fennell, Vicki Gamble, C. Gileadi, Charline Giroud, Michael Harris, Brett D. Hollingshead, K. Huber, Magdalena Korczynska, Kimberly Lapham, Paula M. Loria, Arjun Narayanan, Dafydd R. Owen, Brigitt Raux, Parag V. Sahasrabudhe, Roger B. Ruggeri, L. Diaz Saez, Ingrid A. Stock, Benjamin A. Thuma, Andy S. Tsai, Alison E. Varghese

Bibliographic record

VenueJournal of Medicinal Chemistry · 2022
Typearticle
Languageen
FieldBiochemistry, Genetics and Molecular Biology
TopicProtein Degradation and Inhibitors
Canadian institutionsnot available
FundersEuropean Federation of Pharmaceutical Industries and AssociationsMcGill UniversityH2020 Societal ChallengesPfizer
KeywordsChemistrySmall moleculeEpigeneticsAcetylationIn vivoPotencyLysineMoleculeIn vitroSelectivityStructure–activity relationshipComputational biologyStereochemistryFörster resonance energy transferBiophysicsCombinatorial chemistryNanotechnologyBiochemistryFluorescenceGeneGeneticsAmino acidOrganic chemistryBiology

Abstract

fetched live from OpenAlex

A series of small-molecule YEATS4 binders have been discovered as part of an ongoing research effort to generate high-quality probe molecules for emerging and/or challenging epigenetic targets. Analogues such as 4d and 4e demonstrate excellent potency and selectivity for YEATS4 binding versus YEATS1,2,3 and exhibit good physical properties and in vitro safety profiles. A new X-ray crystal structure confirms direct binding of this chemical series to YEATS4 at the lysine acetylation recognition site of the YEATS domain. Multiple analogues engage YEATS4 with nanomolar potency in a whole-cell nanoluciferase bioluminescent resonance energy transfer assay. Rodent pharmacokinetic studies demonstrate the competency of several analogues as in vivo-capable binders.

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 distilled prediction

Teacher imitation

Not calibrated prevalence, not ground truth. Human validation pending. Learned from the 10,348 direct Codex labels and 10,348 direct Gemma labels. Candidate is the union of thresholded teacher heads; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels or direct frontier model labels.

metaresearch head score (Codex)0.000
metaresearch head score (Gemma)0.000
Version: codex-gemma-dda1882f352aValidation 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 score0.002
Threshold uncertainty score0.290

Codex and Gemma teacher scores by category

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 integrity0.0000.000
Insufficient payload (model declined to judge)0.0000.000

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 head0.010
GPT teacher head0.221
Teacher spread0.211 · 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 teacher head, 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

Citations19
Published2022
Admission routes1
Has abstractyes

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