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Record W3126966743 · doi:10.1021/acs.jmedchem.1c00034

Identification and Profiling of a Novel Diazaspiro[3.4]octane Chemical Series Active against Multiple Stages of the Human Malaria Parasite <i>Plasmodium falciparum</i> and Optimization Efforts

2021· article· en· W3126966743 on OpenAlexaff
Claire Le Manach, Jean Dam, John G. Woodland, Gurminder Kaur, Lutete Peguy Khonde, Christel Brunschwig, Mathew Njoroge, Kathryn J. Wicht, André Horatscheck, Tanya Paquet, Grant A. Boyle, Liezl Gibhard, Dale Taylor, Nina Lawrence, Tomas Yeo, Sachel Mok, Richard T. Eastman, Dorjbal Dorjsuren, Daniel C. Talley, Hui Guo, Anton Simeonov, Janette Reader, Mariëtte van der Watt, Erica Erlank, Nelius Venter, Jacek W. Zawada, Ayesha S. Aswat, Luisa Nardini, Thérèsa L. Coetzer, Sonja B. Lauterbach, Belinda Bezuidenhout, Anjo Theron, Dalu Mancama, Lizette L. Koekemoer, Lyn‐Marié Birkholtz, Sergio Wittlin, Michael J. Delves, Sabine Ottilie, Elizabeth A. Winzeler, Thomas W von Geldern, Dennis H. Smith, David A. Fidock, Leslie J. Street, Gregory S. Basarab, James Duffy

Bibliographic record

VenueJournal of Medicinal Chemistry · 2021
Typearticle
Languageen
FieldMedicine
TopicMalaria Research and Control
Canadian institutionsCanada Malting (Canada)
FundersMedicines for Malaria Venture
KeywordsChemistryPlasmodium falciparumMalariaProfiling (computer programming)OctaneIdentification (biology)Computational biologyParasite hostingCombinatorial chemistryOrganic chemistryImmunologyBiologyComputer scienceEcology

Abstract

fetched live from OpenAlex

A novel diazaspiro[3.4]octane series was identified from a Plasmodium falciparum whole-cell high-throughput screening campaign. Hits displayed activity against multiple stages of the parasite lifecycle, which together with a novel sp 3 -rich scaffold provided an attractive starting point for a hit-to-lead medicinal chemistry optimization and biological profiling program. Structure–activity-relationship studies led to the identification of compounds that showed low nanomolar asexual blood-stage activity (<50 nM) together with strong gametocyte sterilizing properties that translated to transmission-blocking activity in the standard membrane feeding assay. Mechanistic studies through resistance selection with one of the analogues followed by whole-genome sequencing implicated the P. falciparum cyclic amine resistance locus in the mode of resistance.

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)0.001
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 score0.007
Threshold uncertainty score0.326

Codex and Gemma teacher scores by category

CategoryCodexGemma
Metaresearch0.0000.001
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 head0.014
GPT teacher head0.277
Teacher spread0.263 · 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

Citations23
Published2021
Admission routes1
Has abstractyes

Explore more

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