A game with a purpose: designing structural modifications in polymyxin B to face multi-drug resistant bacteria
Autor(a) principal: | |
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Data de Publicação: | 2023 |
Outros Autores: | , , |
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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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 |
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Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação |
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RCAAP |
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RCAAP |
reponame_str |
Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) |
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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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1799137422908325888 |