Evidence map›Paper›PMID 41619260›Full record

ArticleChemMedChem2026

Machine Learning-Guided Repositioning of a SARS-CoV-2-Targeting Molecular Series as Cruzain Inhibitors.

Rafael F Lameiro, Luiz F Barbosa, Evelin R Cardoso, Beatriz Siqueira Ho, Felipe Cardoso Prado Martins, Bruna C de Melo, Fabiana Rosini, Anwar Shamim, Priscila M Souza, Wellington Falcão de Souza and 1 more

Abstract read
PubMed Full text at PMC Publisher
In one paragraph

Article in ChemMedChem, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 2 papers.

0numbers the graph read from it
0cells of the map it votes in
2citing papers in PubMed
–field-weighted citation impact
1 · What the graph read from it

What it found

Each row is one number read from the abstract, on the scale the paper reported it, with its interval. Left of the dashed line favours the treatment, right favours the comparator. Under each row is the sentence it came from. New to these charts? A ten-minute tutorial.

The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.

2 · The registry

The trial behind it

Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.

Neither the registry nor the abstract names a trial number. If this is a trial report, that itself is worth knowing.

3 · Its place in the literature

Who cites it

2 citing papers in PubMed.

  1. Article
  2. Article
4 · The record

Corrections and comments

PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.

5 · Who and what money

Authors and funding

11 authors.

Rafael F LameiroMedicinal and Biological Chemistry Group, São Carlos Institute of Chemistry, University of São Paulo, Avenida Trabalhador Sancarlense, 400, São Carlos, SP, 13566-590, Brazil.ORCID https://orcid.org/0000-0003-4466-2682
Luiz F BarbosaMedicinal and Biological Chemistry Group, São Carlos Institute of Chemistry, University of São Paulo, Avenida Trabalhador Sancarlense, 400, São Carlos, SP, 13566-590, Brazil.ORCID https://orcid.org/0000-0002-3212-4513
Evelin R CardosoMedicinal and Biological Chemistry Group, São Carlos Institute of Chemistry, University of São Paulo, Avenida Trabalhador Sancarlense, 400, São Carlos, SP, 13566-590, Brazil.
Beatriz Siqueira HoMedicinal and Biological Chemistry Group, São Carlos Institute of Chemistry, University of São Paulo, Avenida Trabalhador Sancarlense, 400, São Carlos, SP, 13566-590, Brazil.
Felipe Cardoso Prado MartinsMedicinal and Biological Chemistry Group, São Carlos Institute of Chemistry, University of São Paulo, Avenida Trabalhador Sancarlense, 400, São Carlos, SP, 13566-590, Brazil.ORCID https://orcid.org/0000-0002-5030-9431
Bruna C de MeloMedicinal and Biological Chemistry Group, São Carlos Institute of Chemistry, University of São Paulo, Avenida Trabalhador Sancarlense, 400, São Carlos, SP, 13566-590, Brazil.
Fabiana RosiniMedicinal and Biological Chemistry Group, São Carlos Institute of Chemistry, University of São Paulo, Avenida Trabalhador Sancarlense, 400, São Carlos, SP, 13566-590, Brazil.
Anwar ShamimMedicinal and Biological Chemistry Group, São Carlos Institute of Chemistry, University of São Paulo, Avenida Trabalhador Sancarlense, 400, São Carlos, SP, 13566-590, Brazil.
Priscila M SouzaMedicinal and Biological Chemistry Group, São Carlos Institute of Chemistry, University of São Paulo, Avenida Trabalhador Sancarlense, 400, São Carlos, SP, 13566-590, Brazil.
Wellington Falcão de SouzaMedicinal and Biological Chemistry Group, São Carlos Institute of Chemistry, University of São Paulo, Avenida Trabalhador Sancarlense, 400, São Carlos, SP, 13566-590, Brazil.
Carlos A MontanariMedicinal and Biological Chemistry Group, São Carlos Institute of Chemistry, University of São Paulo, Avenida Trabalhador Sancarlense, 400, São Carlos, SP, 13566-590, Brazil.ORCID https://orcid.org/0000-0002-4963-0316

Funding

Conselho Nacional de Desenvolvimento Científico e Tecnológico 131145/2023-1Coordenação de Aperfeiçoamento de Pessoal de Nível Superior-Brasil 88882.330986/2010-01Coordenação de Aperfeiçoamento de Pessoal de Nível Superior-Brasil 88887.910505/2023-00Fundação de Amparo à Pesquisa do Estado de São Paulo 20/04653-2Fundação de Amparo à Pesquisa do Estado de São Paulo 20/06543-0Fundação de Amparo à Pesquisa do Estado de São Paulo 2013/18009-4Fundação de Amparo à Pesquisa do Estado de São Paulo 2020/07222-2Fundação de Amparo à Pesquisa do Estado de São Paulo 2021/01633-3Fundação de Amparo à Pesquisa do Estado de São Paulo 22/01393-5
6 · The paper itself

Abstract

Drug repurposing and repositioning are concepts that involve identifying alternative therapeutic uses for existing drug candidates or molecular series. During the COVID-19 pandemic, hundreds of antivirals were developed, many of which remain unexplored for other diseases. Concurrently, machine learning (ML) has become a valuable tool in early drug discovery for screening the most promising compounds for a target. In this work, an ExtraTrees ML model is developed to predict inhibitory activity against cruzain, the main cysteine protease of Trypanosoma cruzi, the causative agent of Chagas disease. The model is used to screen a proprietary library of peptidomimetic compounds originally designed to target SARS-CoV-2 M

Indexed as

Antiviral AgentsCOVID-19 Drug TreatmentCysteine EndopeptidasesCysteine Proteinase InhibitorsDrug RepositioningMachine LearningProtozoan ProteinsSARS-CoV-2HumansPeptidomimeticsTrypanosoma cruziAntiviral Agentscruzain, Trypanosoma cruziCysteine EndopeptidasesCysteine Proteinase InhibitorsPeptidomimeticsProtozoan Proteinscalorimetrychemoinformaticscruzainmachine learningmedicinal chemistry

Identifiers

PMID41619260
PMCPMC12860495

What OpenQuestion holds

Textmetadata
LicenceCC BY
Read underepoch 390

Registered trials

None linked

Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.