A game with a purpose: designing structural modifications in polymyxin B to face multi-drug resistant bacteria

Detalhes bibliográficos
Autor(a) principal: Machado, Inês
Data de Publicação: 2023
Outros Autores: Miguel Inácio, João, Jorge, Paula, Teixeira, Filipe
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
Texto Completo: https://hdl.handle.net/1822/88517
Resumo: The following supporting information can be downloaded at https://doi.org/10.5281/zenodo.8346365 (accessed on 20 September 2023): labeling convention used for the sets of molecular descriptors used in this work; optimized hyper-parameters of the random forest and AdaBoost models; and curated data used in this work.
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spelling A game with a purpose: designing structural modifications in polymyxin B to face multi-drug resistant bacteriapolymyxinsantimicrobial resistancedrug designQSARmachine learningThe following supporting information can be downloaded at https://doi.org/10.5281/zenodo.8346365 (accessed on 20 September 2023): labeling convention used for the sets of molecular descriptors used in this work; optimized hyper-parameters of the random forest and AdaBoost models; and curated data used in this work.Antimicrobial resistance (AMR) is a silent pandemic that presents an urgent threat to human health. Recently, polymyxins have been revived as a last-line therapeutic option, despite their toxicity. As such, there is a need for fast and reliable approaches to devise novel polymyxin analogues. In this work, machine learning was employed to devise a semi-quantitative model of the activity of polymyxin-like molecules. Four learning algorithms and ten families of molecular descriptors were explored. Top performance was observed for an AdaBoost model using the Kier and Hall topological indexes, allowing for the exploration of the systematic changes in the structure of polymyxin B.This research was funded by FCT—Fundação para a Ciência e Tecnologia—in the framework of the project POLYmix-POLYmic (2022.06595.PTDC), of the programmatic funding to CQUM (UID/QUI/00686/2020), of the strategic funding to CEB (UIDB/04469/2020), and of the contracts 2020.00194.CEECIND and CEECINST/00156/2018/CP1642/CT0011.info:eu-repo/semantics/publishedVersionMDPIUniversidade do MinhoMachado, InêsMiguel Inácio, JoãoJorge, PaulaTeixeira, Filipe20232023-01-01T00:00:00Zinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articleapplication/pdfhttps://hdl.handle.net/1822/88517engMachado, I.; Inácio, J.; Jorge, P.; Teixeira, F. A Game with a Purpose: Designing Structural Modifications in Polymyxin B to Face Multi-Drug Resistant Bacteria. Med. Sci. Forum 2023, 23, 2. https://doi.org/10.3390/msf20230230022673-999210.3390/msf2023023002https://www.mdpi.com/2673-9992/23/1/2info:eu-repo/semantics/openAccessreponame:Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)instname:Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informaçãoinstacron:RCAAP2024-02-10T01:20:00Zoai:repositorium.sdum.uminho.pt:1822/88517Portal AgregadorONGhttps://www.rcaap.pt/oai/openaireopendoar:71602024-03-20T02:37:08.879241Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) - Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informaçãofalse
dc.title.none.fl_str_mv A game with a purpose: designing structural modifications in polymyxin B to face multi-drug resistant bacteria
title A game with a purpose: designing structural modifications in polymyxin B to face multi-drug resistant bacteria
spellingShingle A game with a purpose: designing structural modifications in polymyxin B to face multi-drug resistant bacteria
Machado, Inês
polymyxins
antimicrobial resistance
drug design
QSAR
machine learning
title_short A game with a purpose: designing structural modifications in polymyxin B to face multi-drug resistant bacteria
title_full A game with a purpose: designing structural modifications in polymyxin B to face multi-drug resistant bacteria
title_fullStr A game with a purpose: designing structural modifications in polymyxin B to face multi-drug resistant bacteria
title_full_unstemmed A game with a purpose: designing structural modifications in polymyxin B to face multi-drug resistant bacteria
title_sort A game with a purpose: designing structural modifications in polymyxin B to face multi-drug resistant bacteria
author Machado, Inês
author_facet Machado, Inês
Miguel Inácio, João
Jorge, Paula
Teixeira, Filipe
author_role author
author2 Miguel Inácio, João
Jorge, Paula
Teixeira, Filipe
author2_role author
author
author
dc.contributor.none.fl_str_mv Universidade do Minho
dc.contributor.author.fl_str_mv Machado, Inês
Miguel Inácio, João
Jorge, Paula
Teixeira, Filipe
dc.subject.por.fl_str_mv polymyxins
antimicrobial resistance
drug design
QSAR
machine learning
topic polymyxins
antimicrobial resistance
drug design
QSAR
machine learning
description The following supporting information can be downloaded at https://doi.org/10.5281/zenodo.8346365 (accessed on 20 September 2023): labeling convention used for the sets of molecular descriptors used in this work; optimized hyper-parameters of the random forest and AdaBoost models; and curated data used in this work.
publishDate 2023
dc.date.none.fl_str_mv 2023
2023-01-01T00:00:00Z
dc.type.status.fl_str_mv info:eu-repo/semantics/publishedVersion
dc.type.driver.fl_str_mv info:eu-repo/semantics/article
format article
status_str publishedVersion
dc.identifier.uri.fl_str_mv https://hdl.handle.net/1822/88517
url https://hdl.handle.net/1822/88517
dc.language.iso.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv Machado, I.; Inácio, J.; Jorge, P.; Teixeira, F. A Game with a Purpose: Designing Structural Modifications in Polymyxin B to Face Multi-Drug Resistant Bacteria. Med. Sci. Forum 2023, 23, 2. https://doi.org/10.3390/msf2023023002
2673-9992
10.3390/msf2023023002
https://www.mdpi.com/2673-9992/23/1/2
dc.rights.driver.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
dc.publisher.none.fl_str_mv MDPI
publisher.none.fl_str_mv MDPI
dc.source.none.fl_str_mv reponame:Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
instname:Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação
instacron:RCAAP
instname_str Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação
instacron_str RCAAP
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reponame_str Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
collection Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
repository.name.fl_str_mv Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) - Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação
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